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/DNMTRNA-2cb0a784/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DNMTRNA-2cb0a784/inputs/seq.fa: 1 curr_seq: _UUUGUAGAGACGAGGUCUCACAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUGUAGAGACGAGGUCUCACAUA 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/DNMTRNA-2cb0a784/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DNMTRNA-2cb0a784/inputs/seq.fa: 1 curr_seq: _UUUGUAGAGACGAGGUCUCACAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUGUAGAGACGAGGUCUCACAUA 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/DNMTRNA-2cb0a784/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DNMTRNA-2cb0a784/inputs/seq.fa: 1 curr_seq: _UUUGUAGAGACGAGGUCUCACAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUGUAGAGACGAGGUCUCACAUA 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/DNMTRNA-2cb0a784/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DNMTRNA-2cb0a784/inputs/seq.fa: 1 curr_seq: _UUUGUAGAGACGAGGUCUCACAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUGUAGAGACGAGGUCUCACAUA 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/DNMTRNA-2cb0a784/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DNMTRNA-2cb0a784/inputs/seq.fa: 1 curr_seq: _UUUGUAGAGACGAGGUCUCACAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUGUAGAGACGAGGUCUCACAUA 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/DNMTRNA-2cb0a784/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DNMTRNA-2cb0a784/inputs/seq.fa: 1 curr_seq: _UUUGUAGAGACGAGGUCUCACAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUGUAGAGACGAGGUCUCACAUA 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/DNMTRNA-2cb0a784/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DNMTRNA-2cb0a784/inputs/seq.fa: 1 curr_seq: _UUUGUAGAGACGAGGUCUCACAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUGUAGAGACGAGGUCUCACAUA 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/DNMTRNA-2cb0a784/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DNMTRNA-2cb0a784/inputs/seq.fa: 1 curr_seq: _UUUGUAGAGACGAGGUCUCACAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUGUAGAGACGAGGUCUCACAUA 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/DNMTRNA-2cb0a784/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DNMTRNA-2cb0a784/inputs/seq.fa: 1 curr_seq: _UUUGUAGAGACGAGGUCUCACAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUGUAGAGACGAGGUCUCACAUA 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/DNMTRNA-2cb0a784/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/DNMTRNA-2cb0a784/inputs/seq.fa: 1 curr_seq: _UUUGUAGAGACGAGGUCUCACAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUGUAGAGACGAGGUCUCACAUA 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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: -90.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323202 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -90.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323202 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -90.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323202 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -90.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323202 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -90.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323202 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -90.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323202 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -90.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323202 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -90.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323202 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -90.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323202 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -90.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323202 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -164.574658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.574658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.574658 (E_RNA) where: Base-Base interactions energy: -82.351 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.439 local terms energy: -81.784145 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -6.533 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -126.452152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.452152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.452152 (E_RNA) where: Base-Base interactions energy: -61.591 where: short stacking energy: -43.513 Base-Backbone interact. energy: -0.265 local terms energy: -64.595785 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -9.359 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -120.125014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.125014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.125014 (E_RNA) where: Base-Base interactions energy: -42.820 where: short stacking energy: -42.820 Base-Backbone interact. energy: -0.003 local terms energy: -77.302668 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -15.021 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -120.424291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.424291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.424291 (E_RNA) where: Base-Base interactions energy: -49.929 where: short stacking energy: -47.260 Base-Backbone interact. energy: -0.103 local terms energy: -70.392485 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -10.647 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -116.810088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.810088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.810088 (E_RNA) where: Base-Base interactions energy: -56.481 where: short stacking energy: -35.668 Base-Backbone interact. energy: 0.273 local terms energy: -60.602614 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -5.295 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -120.892378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.892378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.892378 (E_RNA) where: Base-Base interactions energy: -66.759 where: short stacking energy: -44.407 Base-Backbone interact. energy: -0.149 local terms energy: -53.984562 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -3.641 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -104.559475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.559475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.559475 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -39.914 Base-Backbone interact. energy: 1.367 local terms energy: -66.012141 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -4.937 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -89.905688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.905688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.905688 (E_RNA) where: Base-Base interactions energy: -31.105 where: short stacking energy: -30.669 Base-Backbone interact. energy: -0.104 local terms energy: -58.696305 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -5.916 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -89.634513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.634513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.634513 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -88.570865 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -5.890 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -89.634513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.634513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.634513 (E_RNA) where: Base-Base interactions energy: -1.064 where: short stacking energy: -1.064 Base-Backbone interact. energy: -0.000 local terms energy: -88.570865 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -5.890 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -150.863986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.863986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.863986 (E_RNA) where: Base-Base interactions energy: -75.930 where: short stacking energy: -55.685 Base-Backbone interact. energy: -0.011 local terms energy: -74.922623 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -13.777 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -161.444823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.444823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.444823 (E_RNA) where: Base-Base interactions energy: -87.505 where: short stacking energy: -57.261 Base-Backbone interact. energy: -1.019 local terms energy: -72.921053 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -14.461 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -131.041210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.041210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.041210 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -33.654 Base-Backbone interact. energy: -2.275 local terms energy: -61.381979 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -2.879 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -116.613130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.613130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.613130 (E_RNA) where: Base-Base interactions energy: -50.638 where: short stacking energy: -48.610 Base-Backbone interact. energy: 0.083 local terms energy: -66.057824 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -12.464 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -111.935916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.935916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.935916 (E_RNA) where: Base-Base interactions energy: -49.700 where: short stacking energy: -40.749 Base-Backbone interact. energy: -0.227 local terms energy: -62.009469 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -7.437 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -103.498293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.498293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.498293 (E_RNA) where: Base-Base interactions energy: -45.090 where: short stacking energy: -33.938 Base-Backbone interact. energy: -0.727 local terms energy: -57.681535 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -3.016 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -109.913123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.913123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.913123 (E_RNA) where: Base-Base interactions energy: -46.882 where: short stacking energy: -37.547 Base-Backbone interact. energy: -1.032 local terms energy: -61.998667 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -8.517 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -103.717770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.717770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.717770 (E_RNA) where: Base-Base interactions energy: -45.845 where: short stacking energy: -24.421 Base-Backbone interact. energy: -0.352 local terms energy: -57.520560 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -1.717 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -94.534540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.534540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.534540 (E_RNA) where: Base-Base interactions energy: -35.198 where: short stacking energy: -26.899 Base-Backbone interact. energy: -1.129 local terms energy: -58.207922 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -4.627 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -87.395756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.395756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.395756 (E_RNA) where: Base-Base interactions energy: -35.165 where: short stacking energy: -26.929 Base-Backbone interact. energy: 1.272 local terms energy: -53.502869 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -6.852 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: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -191.638886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.638886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.638886 (E_RNA) where: Base-Base interactions energy: -114.263 where: short stacking energy: -71.014 Base-Backbone interact. energy: 0.497 local terms energy: -77.873353 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -19.982 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -180.794505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.794505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.794505 (E_RNA) where: Base-Base interactions energy: -100.549 where: short stacking energy: -58.673 Base-Backbone interact. energy: -0.096 local terms energy: -80.149412 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -15.446 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -202.812632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.812632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.812632 (E_RNA) where: Base-Base interactions energy: -126.814 where: short stacking energy: -63.525 Base-Backbone interact. energy: -0.802 local terms energy: -75.197014 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -17.624 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -122.318097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.318097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.318097 (E_RNA) where: Base-Base interactions energy: -55.221 where: short stacking energy: -55.221 Base-Backbone interact. energy: -0.295 local terms energy: -66.801797 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -11.482 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -116.689110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.689110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.689110 (E_RNA) where: Base-Base interactions energy: -46.034 where: short stacking energy: -46.034 Base-Backbone interact. energy: -0.189 local terms energy: -70.466008 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -9.678 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -113.650665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.650665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.650665 (E_RNA) where: Base-Base interactions energy: -65.331 where: short stacking energy: -35.746 Base-Backbone interact. energy: 1.124 local terms energy: -49.444020 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -3.721 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -101.041210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.041210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.041210 (E_RNA) where: Base-Base interactions energy: -35.799 where: short stacking energy: -35.345 Base-Backbone interact. energy: -0.746 local terms energy: -64.496717 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -10.213 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -92.947810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.947810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.947810 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -25.648 Base-Backbone interact. energy: -0.308 local terms energy: -57.301644 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -10.819 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -100.332222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.332222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.332222 (E_RNA) where: Base-Base interactions energy: -36.588 where: short stacking energy: -37.588 Base-Backbone interact. energy: -0.312 local terms energy: -63.432127 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -7.649 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -82.842643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.842643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.842643 (E_RNA) where: Base-Base interactions energy: -25.863 where: short stacking energy: -25.863 Base-Backbone interact. energy: -0.248 local terms energy: -56.731671 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -4.567 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -192.067742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.067742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.067742 (E_RNA) where: Base-Base interactions energy: -110.504 where: short stacking energy: -55.191 Base-Backbone interact. energy: -0.101 local terms energy: -81.462998 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -15.662 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -215.983742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.983742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.983742 (E_RNA) where: Base-Base interactions energy: -130.914 where: short stacking energy: -56.906 Base-Backbone interact. energy: -0.944 local terms energy: -84.126276 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -194.035856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.035856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.035856 (E_RNA) where: Base-Base interactions energy: -126.886 where: short stacking energy: -61.211 Base-Backbone interact. energy: -0.184 local terms energy: -66.965988 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -15.985 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -158.173093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.173093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.173093 (E_RNA) where: Base-Base interactions energy: -83.471 where: short stacking energy: -50.389 Base-Backbone interact. energy: -0.950 local terms energy: -73.752213 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -7.469 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -120.268674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.268674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.268674 (E_RNA) where: Base-Base interactions energy: -52.721 where: short stacking energy: -52.721 Base-Backbone interact. energy: -0.276 local terms energy: -67.271610 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -8.136 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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -141.872496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.872496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.872496 (E_RNA) where: Base-Base interactions energy: -80.251 where: short stacking energy: -30.074 Base-Backbone interact. energy: 0.551 local terms energy: -62.173231 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -5.987 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: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -100.045368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.045368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.045368 (E_RNA) where: Base-Base interactions energy: -33.365 where: short stacking energy: -21.973 Base-Backbone interact. energy: -0.120 local terms energy: -66.560434 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -13.582 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: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -102.436245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.436245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.436245 (E_RNA) where: Base-Base interactions energy: -50.044 where: short stacking energy: -21.663 Base-Backbone interact. energy: 0.336 local terms energy: -52.727792 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -5.600 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: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -87.840867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.840867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.840867 (E_RNA) where: Base-Base interactions energy: -31.169 where: short stacking energy: -18.751 Base-Backbone interact. energy: -0.238 local terms energy: -56.433920 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -5.683 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -90.650096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.650096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.650096 (E_RNA) where: Base-Base interactions energy: -33.501 where: short stacking energy: -29.571 Base-Backbone interact. energy: -0.634 local terms energy: -56.514686 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -2.671 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: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -212.866050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.866050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.866050 (E_RNA) where: Base-Base interactions energy: -132.493 where: short stacking energy: -56.671 Base-Backbone interact. energy: -0.654 local terms energy: -79.719157 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -14.340 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -202.399149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.399149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.399149 (E_RNA) where: Base-Base interactions energy: -127.153 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.225 local terms energy: -75.020642 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -14.966 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: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -174.430687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.430687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.430687 (E_RNA) where: Base-Base interactions energy: -103.763 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.018 local terms energy: -70.649426 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -10.016 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: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -162.818138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.818138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.818138 (E_RNA) where: Base-Base interactions energy: -94.694 where: short stacking energy: -53.396 Base-Backbone interact. energy: -0.166 local terms energy: -67.957707 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -13.658 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: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -166.736286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.736286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.736286 (E_RNA) where: Base-Base interactions energy: -86.885 where: short stacking energy: -56.788 Base-Backbone interact. energy: -0.123 local terms energy: -79.729097 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -15.068 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: 6 Temperature: 1.150000 Total energy: -100.112006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.112006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.112006 (E_RNA) where: Base-Base interactions energy: -36.794 where: short stacking energy: -33.064 Base-Backbone interact. energy: -0.851 local terms energy: -62.467776 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -4.659 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -114.173443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.173443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.173443 (E_RNA) where: Base-Base interactions energy: -52.728 where: short stacking energy: -36.885 Base-Backbone interact. energy: -0.391 local terms energy: -61.053987 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -6.231 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: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -89.966619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.966619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.966619 (E_RNA) where: Base-Base interactions energy: -29.230 where: short stacking energy: -28.323 Base-Backbone interact. energy: -0.551 local terms energy: -60.185633 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -2.372 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: 6 Temperature: 1.300000 Total energy: -76.929469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.929469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.929469 (E_RNA) where: Base-Base interactions energy: -27.274 where: short stacking energy: -20.469 Base-Backbone interact. energy: -1.406 local terms energy: -48.249624 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -8.407 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -87.043326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.043326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.043326 (E_RNA) where: Base-Base interactions energy: -41.896 where: short stacking energy: -24.782 Base-Backbone interact. energy: -0.639 local terms energy: -44.508443 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -6.990 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: 3.540 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -214.744045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.744045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.744045 (E_RNA) where: Base-Base interactions energy: -138.370 where: short stacking energy: -57.557 Base-Backbone interact. energy: -0.476 local terms energy: -75.897730 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -186.770244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.770244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.770244 (E_RNA) where: Base-Base interactions energy: -108.314 where: short stacking energy: -62.164 Base-Backbone interact. energy: -0.116 local terms energy: -78.340208 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -17.109 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -180.759825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.759825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.759825 (E_RNA) where: Base-Base interactions energy: -105.782 where: short stacking energy: -64.627 Base-Backbone interact. energy: 0.355 local terms energy: -75.332774 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -10.693 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -161.893065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.893065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.893065 (E_RNA) where: Base-Base interactions energy: -90.571 where: short stacking energy: -55.772 Base-Backbone interact. energy: -0.435 local terms energy: -70.887114 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -15.269 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: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -201.471728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.471728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.471728 (E_RNA) where: Base-Base interactions energy: -125.451 where: short stacking energy: -63.780 Base-Backbone interact. energy: -0.288 local terms energy: -75.732936 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -17.937 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: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -116.610362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.610362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.610362 (E_RNA) where: Base-Base interactions energy: -50.072 where: short stacking energy: -37.766 Base-Backbone interact. energy: -1.641 local terms energy: -64.897484 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -7.993 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: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -94.380357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.380357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.380357 (E_RNA) where: Base-Base interactions energy: -35.421 where: short stacking energy: -35.220 Base-Backbone interact. energy: -0.299 local terms energy: -58.660486 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -5.421 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -92.029468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.029468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.029468 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -20.351 Base-Backbone interact. energy: 1.435 local terms energy: -45.533787 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -0.213 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -86.697666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.697666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.697666 (E_RNA) where: Base-Base interactions energy: -40.382 where: short stacking energy: -24.956 Base-Backbone interact. energy: -0.247 local terms energy: -46.068230 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -5.683 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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -93.685635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.685635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.685635 (E_RNA) where: Base-Base interactions energy: -41.775 where: short stacking energy: -19.770 Base-Backbone interact. energy: -0.300 local terms energy: -51.610496 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: 1.928 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: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -227.983123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.983123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.983123 (E_RNA) where: Base-Base interactions energy: -145.470 where: short stacking energy: -61.408 Base-Backbone interact. energy: -1.194 local terms energy: -81.319512 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -14.370 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -176.170563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.170563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.170563 (E_RNA) where: Base-Base interactions energy: -102.354 where: short stacking energy: -43.221 Base-Backbone interact. energy: -0.118 local terms energy: -73.698218 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -8.909 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: 8 Temperature: 1.000000 Total energy: -165.597604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.597604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.597604 (E_RNA) where: Base-Base interactions energy: -91.648 where: short stacking energy: -46.936 Base-Backbone interact. energy: -0.149 local terms energy: -73.800576 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -13.151 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -156.894979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.894979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.894979 (E_RNA) where: Base-Base interactions energy: -92.389 where: short stacking energy: -41.134 Base-Backbone interact. energy: -0.159 local terms energy: -64.347266 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -10.133 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: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.028470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.028470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.028470 (E_RNA) where: Base-Base interactions energy: -126.910 where: short stacking energy: -60.016 Base-Backbone interact. energy: -0.003 local terms energy: -76.116020 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -13.721 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: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -105.600558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.600558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.600558 (E_RNA) where: Base-Base interactions energy: -45.939 where: short stacking energy: -37.215 Base-Backbone interact. energy: -0.199 local terms energy: -59.462344 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -6.065 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -126.588994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.588994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.588994 (E_RNA) where: Base-Base interactions energy: -68.141 where: short stacking energy: -47.763 Base-Backbone interact. energy: 1.070 local terms energy: -59.517790 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -8.876 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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -93.302482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.302482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.302482 (E_RNA) where: Base-Base interactions energy: -36.436 where: short stacking energy: -30.151 Base-Backbone interact. energy: 1.649 local terms energy: -58.515547 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -11.363 flat angles P-C4'-P energy: -10.436 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -95.690077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.690077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.690077 (E_RNA) where: Base-Base interactions energy: -35.391 where: short stacking energy: -35.391 Base-Backbone interact. energy: -0.042 local terms energy: -60.257689 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -3.447 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -110.434691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.434691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.434691 (E_RNA) where: Base-Base interactions energy: -50.734 where: short stacking energy: -33.646 Base-Backbone interact. energy: 0.228 local terms energy: -59.928334 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -6.348 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: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -211.217848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.217848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.217848 (E_RNA) where: Base-Base interactions energy: -137.629 where: short stacking energy: -64.608 Base-Backbone interact. energy: -2.000 local terms energy: -71.589003 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -17.525 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: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -179.049907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.049907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.049907 (E_RNA) where: Base-Base interactions energy: -110.456 where: short stacking energy: -48.769 Base-Backbone interact. energy: -0.287 local terms energy: -68.307182 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -172.945918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.945918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.945918 (E_RNA) where: Base-Base interactions energy: -100.185 where: short stacking energy: -56.335 Base-Backbone interact. energy: -1.279 local terms energy: -71.482723 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -10.875 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -212.804673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.804673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.804673 (E_RNA) where: Base-Base interactions energy: -129.681 where: short stacking energy: -59.127 Base-Backbone interact. energy: -0.200 local terms energy: -82.923761 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -17.690 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -162.051078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.051078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.051078 (E_RNA) where: Base-Base interactions energy: -93.926 where: short stacking energy: -43.065 Base-Backbone interact. energy: -0.258 local terms energy: -67.866862 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -10.923 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: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -109.330339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.330339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.330339 (E_RNA) where: Base-Base interactions energy: -49.527 where: short stacking energy: -25.891 Base-Backbone interact. energy: 0.771 local terms energy: -60.574692 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -6.447 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: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -107.675032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.675032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.675032 (E_RNA) where: Base-Base interactions energy: -61.004 where: short stacking energy: -25.798 Base-Backbone interact. energy: -0.234 local terms energy: -46.437074 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -5.433 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -7.990 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: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -101.971819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.971819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.971819 (E_RNA) where: Base-Base interactions energy: -42.005 where: short stacking energy: -40.544 Base-Backbone interact. energy: -0.110 local terms energy: -59.857521 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -9.252 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -88.856476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.856476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.856476 (E_RNA) where: Base-Base interactions energy: -35.046 where: short stacking energy: -27.793 Base-Backbone interact. energy: -0.290 local terms energy: -53.520411 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -4.255 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -111.634815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.634815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.634815 (E_RNA) where: Base-Base interactions energy: -53.176 where: short stacking energy: -28.352 Base-Backbone interact. energy: 0.167 local terms energy: -58.626634 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: 0.633 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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -219.424258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.424258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.424258 (E_RNA) where: Base-Base interactions energy: -139.450 where: short stacking energy: -64.840 Base-Backbone interact. energy: 0.090 local terms energy: -80.064236 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -19.020 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -168.081611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.081611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.081611 (E_RNA) where: Base-Base interactions energy: -85.683 where: short stacking energy: -56.061 Base-Backbone interact. energy: -0.002 local terms energy: -82.397031 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -17.656 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: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -235.577953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.577953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.577953 (E_RNA) where: Base-Base interactions energy: -153.426 where: short stacking energy: -64.885 Base-Backbone interact. energy: -0.177 local terms energy: -81.974515 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -20.180 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: 10 Temperature: 1.050000 Total energy: -167.638113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.638113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.638113 (E_RNA) where: Base-Base interactions energy: -88.075 where: short stacking energy: -48.754 Base-Backbone interact. energy: -0.064 local terms energy: -79.498587 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -13.196 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: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -162.792675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.792675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.792675 (E_RNA) where: Base-Base interactions energy: -88.457 where: short stacking energy: -47.566 Base-Backbone interact. energy: -0.101 local terms energy: -74.234653 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -14.099 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: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -136.825850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.825850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.825850 (E_RNA) where: Base-Base interactions energy: -80.868 where: short stacking energy: -33.094 Base-Backbone interact. energy: -0.222 local terms energy: -55.736072 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -1.101 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -115.677506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.677506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.677506 (E_RNA) where: Base-Base interactions energy: -50.677 where: short stacking energy: -41.848 Base-Backbone interact. energy: -0.223 local terms energy: -64.777004 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -6.511 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: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -89.896258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.896258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.896258 (E_RNA) where: Base-Base interactions energy: -40.176 where: short stacking energy: -23.552 Base-Backbone interact. energy: 0.051 local terms energy: -49.771157 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_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: -92.397921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.397921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.397921 (E_RNA) where: Base-Base interactions energy: -40.434 where: short stacking energy: -38.986 Base-Backbone interact. energy: -0.781 local terms energy: -51.182581 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -3.439 tors. eta vs tors. theta energy: -6.167 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -81.519413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.519413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.519413 (E_RNA) where: Base-Base interactions energy: -17.645 where: short stacking energy: -14.881 Base-Backbone interact. energy: -0.091 local terms energy: -63.782749 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -6.073 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -214.807215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.807215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.807215 (E_RNA) where: Base-Base interactions energy: -132.207 where: short stacking energy: -64.718 Base-Backbone interact. energy: -0.579 local terms energy: -82.021425 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -14.796 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: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -217.888286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.888286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.888286 (E_RNA) where: Base-Base interactions energy: -127.750 where: short stacking energy: -69.231 Base-Backbone interact. energy: -0.466 local terms energy: -89.671646 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -12.743 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -166.568928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.568928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.568928 (E_RNA) where: Base-Base interactions energy: -91.720 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.782 local terms energy: -74.066758 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -14.941 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -170.227529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.227529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.227529 (E_RNA) where: Base-Base interactions energy: -95.558 where: short stacking energy: -51.561 Base-Backbone interact. energy: -1.384 local terms energy: -73.285163 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -15.267 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: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -140.032492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.032492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.032492 (E_RNA) where: Base-Base interactions energy: -71.709 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.344 local terms energy: -67.979104 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -6.948 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -203.978537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.978537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.978537 (E_RNA) where: Base-Base interactions energy: -137.037 where: short stacking energy: -56.280 Base-Backbone interact. energy: 1.409 local terms energy: -68.350493 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -6.371 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: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -111.875525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.875525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.875525 (E_RNA) where: Base-Base interactions energy: -38.070 where: short stacking energy: -35.400 Base-Backbone interact. energy: -0.082 local terms energy: -73.723627 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -12.406 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -109.656360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.656360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.656360 (E_RNA) where: Base-Base interactions energy: -51.954 where: short stacking energy: -27.987 Base-Backbone interact. energy: -0.238 local terms energy: -57.464425 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -1.358 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: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -82.841665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.841665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.841665 (E_RNA) where: Base-Base interactions energy: -36.849 where: short stacking energy: -31.191 Base-Backbone interact. energy: 0.989 local terms energy: -46.982376 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -3.311 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -95.182823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.182823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.182823 (E_RNA) where: Base-Base interactions energy: -36.672 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.039 local terms energy: -58.472139 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -4.177 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -249.696082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.696082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.696082 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.276 Base-Backbone interact. energy: -0.003 local terms energy: -85.690352 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -24.882 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -202.243295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.243295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.243295 (E_RNA) where: Base-Base interactions energy: -126.721 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.574 local terms energy: -74.948253 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -12.227 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -198.139387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.139387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.139387 (E_RNA) where: Base-Base interactions energy: -115.589 where: short stacking energy: -63.034 Base-Backbone interact. energy: -0.365 local terms energy: -82.186326 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -13.081 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -161.151522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.151522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.151522 (E_RNA) where: Base-Base interactions energy: -80.125 where: short stacking energy: -46.355 Base-Backbone interact. energy: -0.125 local terms energy: -80.901397 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -14.008 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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -216.068252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.068252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.068252 (E_RNA) where: Base-Base interactions energy: -138.322 where: short stacking energy: -55.621 Base-Backbone interact. energy: -0.350 local terms energy: -77.396204 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -16.002 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: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -141.853098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.853098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.853098 (E_RNA) where: Base-Base interactions energy: -80.420 where: short stacking energy: -47.268 Base-Backbone interact. energy: 0.390 local terms energy: -61.822328 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -4.460 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -101.785654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.785654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.785654 (E_RNA) where: Base-Base interactions energy: -51.006 where: short stacking energy: -41.896 Base-Backbone interact. energy: -0.111 local terms energy: -50.668114 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -7.678 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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -100.095986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.095986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.095986 (E_RNA) where: Base-Base interactions energy: -44.798 where: short stacking energy: -32.661 Base-Backbone interact. energy: -1.051 local terms energy: -54.246895 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -6.866 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -89.492469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.492469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.492469 (E_RNA) where: Base-Base interactions energy: -31.771 where: short stacking energy: -30.030 Base-Backbone interact. energy: -0.189 local terms energy: -57.532293 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -4.257 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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -82.197298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.197298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.197298 (E_RNA) where: Base-Base interactions energy: -40.568 where: short stacking energy: -35.059 Base-Backbone interact. energy: 0.987 local terms energy: -42.616303 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -0.614 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -5.555 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: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -245.112754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.112754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.112754 (E_RNA) where: Base-Base interactions energy: -160.927 where: short stacking energy: -84.317 Base-Backbone interact. energy: 1.461 local terms energy: -85.646996 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -23.439 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: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -206.686661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.686661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.686661 (E_RNA) where: Base-Base interactions energy: -130.794 where: short stacking energy: -59.802 Base-Backbone interact. energy: -1.963 local terms energy: -73.929447 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -13.717 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -193.854572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.854572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.854572 (E_RNA) where: Base-Base interactions energy: -116.561 where: short stacking energy: -64.095 Base-Backbone interact. energy: -0.336 local terms energy: -76.957388 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -19.321 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: 13 Temperature: 1.050000 Total energy: -229.131369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.131369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.131369 (E_RNA) where: Base-Base interactions energy: -154.558 where: short stacking energy: -57.936 Base-Backbone interact. energy: -0.129 local terms energy: -74.444657 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -6.811 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -155.254473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.254473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.254473 (E_RNA) where: Base-Base interactions energy: -83.300 where: short stacking energy: -47.802 Base-Backbone interact. energy: -0.164 local terms energy: -71.790368 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -13.820 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -113.389679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.389679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.389679 (E_RNA) where: Base-Base interactions energy: -47.170 where: short stacking energy: -41.335 Base-Backbone interact. energy: -0.041 local terms energy: -66.178399 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -4.932 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: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -108.305399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.305399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.305399 (E_RNA) where: Base-Base interactions energy: -52.110 where: short stacking energy: -17.742 Base-Backbone interact. energy: -0.892 local terms energy: -55.303467 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -5.632 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: 13 Temperature: 1.250000 Total energy: -93.671977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.671977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.671977 (E_RNA) where: Base-Base interactions energy: -38.509 where: short stacking energy: -34.995 Base-Backbone interact. energy: -1.291 local terms energy: -53.871527 where: bonds (distance) C4'-P energy: -9.335 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -4.028 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -94.146126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.146126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.146126 (E_RNA) where: Base-Base interactions energy: -34.736 where: short stacking energy: -34.736 Base-Backbone interact. energy: -0.005 local terms energy: -59.405229 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -2.467 tors. eta vs tors. theta energy: -9.321 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: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -74.459349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.459349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.459349 (E_RNA) where: Base-Base interactions energy: -21.846 where: short stacking energy: -17.684 Base-Backbone interact. energy: -1.535 local terms energy: -51.077771 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: 2.065 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -251.536371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.536371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.536371 (E_RNA) where: Base-Base interactions energy: -156.462 where: short stacking energy: -74.127 Base-Backbone interact. energy: -0.700 local terms energy: -94.374514 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -20.903 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -207.408789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.408789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.408789 (E_RNA) where: Base-Base interactions energy: -136.478 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.585 local terms energy: -70.346513 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -12.420 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: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -232.279275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.279275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.279275 (E_RNA) where: Base-Base interactions energy: -159.970 where: short stacking energy: -61.560 Base-Backbone interact. energy: -0.093 local terms energy: -72.216546 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -18.824 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -180.169161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.169161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.169161 (E_RNA) where: Base-Base interactions energy: -110.562 where: short stacking energy: -52.959 Base-Backbone interact. energy: -0.008 local terms energy: -69.599247 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -8.385 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -150.869656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.869656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.869656 (E_RNA) where: Base-Base interactions energy: -83.356 where: short stacking energy: -42.982 Base-Backbone interact. energy: 0.465 local terms energy: -67.979273 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -11.533 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: 14 Temperature: 1.150000 Total energy: -107.521419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.521419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.521419 (E_RNA) where: Base-Base interactions energy: -39.187 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.059 local terms energy: -68.276063 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -7.903 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -94.428645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.428645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.428645 (E_RNA) where: Base-Base interactions energy: -35.798 where: short stacking energy: -35.798 Base-Backbone interact. energy: -0.560 local terms energy: -58.070887 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -4.985 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -89.048587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.048587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.048587 (E_RNA) where: Base-Base interactions energy: -35.227 where: short stacking energy: -20.436 Base-Backbone interact. energy: -0.764 local terms energy: -53.057070 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: 0.956 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: 14 Temperature: 1.300000 Total energy: -88.187974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.187974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.187974 (E_RNA) where: Base-Base interactions energy: -32.509 where: short stacking energy: -32.168 Base-Backbone interact. energy: -0.334 local terms energy: -55.344703 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -7.372 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -81.999494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.999494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.999494 (E_RNA) where: Base-Base interactions energy: -26.018 where: short stacking energy: -17.489 Base-Backbone interact. energy: 1.170 local terms energy: -57.151149 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -3.616 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -249.645245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.645245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.645245 (E_RNA) where: Base-Base interactions energy: -157.625 where: short stacking energy: -80.889 Base-Backbone interact. energy: -0.332 local terms energy: -91.688481 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -23.662 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: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -252.790264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.790264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.790264 (E_RNA) where: Base-Base interactions energy: -169.951 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.473 local terms energy: -82.366302 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -10.908 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -211.182711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.182711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.182711 (E_RNA) where: Base-Base interactions energy: -133.483 where: short stacking energy: -65.036 Base-Backbone interact. energy: -0.771 local terms energy: -76.928661 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -176.067889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.067889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.067889 (E_RNA) where: Base-Base interactions energy: -105.406 where: short stacking energy: -57.241 Base-Backbone interact. energy: 1.544 local terms energy: -72.206599 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -14.361 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -116.051288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.051288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.051288 (E_RNA) where: Base-Base interactions energy: -50.310 where: short stacking energy: -42.997 Base-Backbone interact. energy: 0.562 local terms energy: -66.303298 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -6.677 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: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -101.031182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.031182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.031182 (E_RNA) where: Base-Base interactions energy: -36.402 where: short stacking energy: -26.770 Base-Backbone interact. energy: -0.034 local terms energy: -64.595324 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -11.214 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -108.973073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.973073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.973073 (E_RNA) where: Base-Base interactions energy: -53.051 where: short stacking energy: -34.116 Base-Backbone interact. energy: -0.952 local terms energy: -54.970598 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -2.775 tors. eta vs tors. theta energy: -6.997 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: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -85.420752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.420752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.420752 (E_RNA) where: Base-Base interactions energy: -27.178 where: short stacking energy: -27.178 Base-Backbone interact. energy: -0.014 local terms energy: -58.229159 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -2.345 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -86.183328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.183328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.183328 (E_RNA) where: Base-Base interactions energy: -34.139 where: short stacking energy: -32.128 Base-Backbone interact. energy: -0.334 local terms energy: -51.709831 where: bonds (distance) C4'-P energy: -8.016 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -4.733 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -86.299243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.299243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.299243 (E_RNA) where: Base-Base interactions energy: -31.500 where: short stacking energy: -15.134 Base-Backbone interact. energy: -0.264 local terms energy: -54.536105 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: 1.160 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: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -281.937401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.937401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.937401 (E_RNA) where: Base-Base interactions energy: -199.251 where: short stacking energy: -83.085 Base-Backbone interact. energy: 2.542 local terms energy: -85.228380 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -24.191 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -254.307978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.307978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.307978 (E_RNA) where: Base-Base interactions energy: -161.355 where: short stacking energy: -86.213 Base-Backbone interact. energy: -0.043 local terms energy: -92.910545 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -28.377 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -197.230106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.230106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.230106 (E_RNA) where: Base-Base interactions energy: -131.149 where: short stacking energy: -50.790 Base-Backbone interact. energy: -0.904 local terms energy: -65.177228 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -9.715 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: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -174.254508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.254508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.254508 (E_RNA) where: Base-Base interactions energy: -100.558 where: short stacking energy: -55.559 Base-Backbone interact. energy: -0.143 local terms energy: -73.553757 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -10.650 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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -122.788520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.788520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.788520 (E_RNA) where: Base-Base interactions energy: -56.002 where: short stacking energy: -33.483 Base-Backbone interact. energy: 0.341 local terms energy: -67.127634 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -12.984 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -97.362848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.362848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.362848 (E_RNA) where: Base-Base interactions energy: -34.013 where: short stacking energy: -30.398 Base-Backbone interact. energy: -0.051 local terms energy: -63.298073 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -2.764 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: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -99.890346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.890346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.890346 (E_RNA) where: Base-Base interactions energy: -34.428 where: short stacking energy: -33.979 Base-Backbone interact. energy: -0.244 local terms energy: -65.217688 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -5.106 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: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -91.646483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.646483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.646483 (E_RNA) where: Base-Base interactions energy: -35.109 where: short stacking energy: -16.653 Base-Backbone interact. energy: -0.555 local terms energy: -55.982979 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -6.494 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -92.556485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.556485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.556485 (E_RNA) where: Base-Base interactions energy: -32.295 where: short stacking energy: -20.986 Base-Backbone interact. energy: -0.074 local terms energy: -60.187119 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -1.508 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: 16 Temperature: 1.350000 Total energy: -92.352915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.352915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.352915 (E_RNA) where: Base-Base interactions energy: -38.432 where: short stacking energy: -38.432 Base-Backbone interact. energy: -0.203 local terms energy: -53.717789 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -0.289 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: 17 Temperature: 0.900000 Total energy: -281.370567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.370567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.370567 (E_RNA) where: Base-Base interactions energy: -192.702 where: short stacking energy: -84.271 Base-Backbone interact. energy: -0.092 local terms energy: -88.575855 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -25.111 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: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -242.588505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.588505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.588505 (E_RNA) where: Base-Base interactions energy: -157.578 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.008 local terms energy: -85.002434 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -14.037 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -197.462022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.462022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.462022 (E_RNA) where: Base-Base interactions energy: -123.178 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.628 local terms energy: -73.656447 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -8.772 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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -190.567995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.567995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.567995 (E_RNA) where: Base-Base interactions energy: -115.642 where: short stacking energy: -60.674 Base-Backbone interact. energy: -0.002 local terms energy: -74.923628 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -13.079 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -116.093440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.093440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.093440 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -28.448 Base-Backbone interact. energy: -0.618 local terms energy: -68.119216 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -3.348 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -113.337587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.337587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.337587 (E_RNA) where: Base-Base interactions energy: -53.360 where: short stacking energy: -35.316 Base-Backbone interact. energy: 0.086 local terms energy: -60.064247 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -11.774 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: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -115.304586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.304586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.304586 (E_RNA) where: Base-Base interactions energy: -56.058 where: short stacking energy: -31.309 Base-Backbone interact. energy: -1.555 local terms energy: -57.691684 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -3.219 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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -94.695578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.695578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.695578 (E_RNA) where: Base-Base interactions energy: -42.072 where: short stacking energy: -26.207 Base-Backbone interact. energy: -0.345 local terms energy: -52.277840 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: 2.625 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: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -97.973976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.973976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.973976 (E_RNA) where: Base-Base interactions energy: -43.266 where: short stacking energy: -25.652 Base-Backbone interact. energy: -0.577 local terms energy: -54.131179 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -5.649 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -120.085578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.085578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.085578 (E_RNA) where: Base-Base interactions energy: -63.414 where: short stacking energy: -33.549 Base-Backbone interact. energy: -0.158 local terms energy: -56.513914 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -4.605 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: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -246.415370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.415370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.415370 (E_RNA) where: Base-Base interactions energy: -168.624 where: short stacking energy: -71.628 Base-Backbone interact. energy: -0.006 local terms energy: -77.784892 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -20.716 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: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -284.554374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.554374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.554374 (E_RNA) where: Base-Base interactions energy: -195.179 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.055 local terms energy: -89.320047 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -13.123 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: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -192.261678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.261678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.261678 (E_RNA) where: Base-Base interactions energy: -115.789 where: short stacking energy: -63.599 Base-Backbone interact. energy: -0.005 local terms energy: -76.468486 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -16.457 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -198.297097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.297097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.297097 (E_RNA) where: Base-Base interactions energy: -131.689 where: short stacking energy: -60.789 Base-Backbone interact. energy: -0.865 local terms energy: -65.742837 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -9.360 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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -117.185290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.185290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.185290 (E_RNA) where: Base-Base interactions energy: -58.474 where: short stacking energy: -44.806 Base-Backbone interact. energy: -0.106 local terms energy: -58.604837 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -6.443 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: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -129.881566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.881566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.881566 (E_RNA) where: Base-Base interactions energy: -59.245 where: short stacking energy: -35.967 Base-Backbone interact. energy: -0.245 local terms energy: -70.391824 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -7.521 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: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -113.683448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.683448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.683448 (E_RNA) where: Base-Base interactions energy: -56.340 where: short stacking energy: -33.523 Base-Backbone interact. energy: 0.256 local terms energy: -57.599586 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -5.833 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: 18 Temperature: 1.250000 Total energy: -95.496798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.496798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.496798 (E_RNA) where: Base-Base interactions energy: -42.391 where: short stacking energy: -40.771 Base-Backbone interact. energy: 1.030 local terms energy: -54.135878 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -6.298 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -98.297166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.297166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.297166 (E_RNA) where: Base-Base interactions energy: -39.442 where: short stacking energy: -39.442 Base-Backbone interact. energy: -0.112 local terms energy: -58.742443 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -6.602 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -78.926336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.926336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.926336 (E_RNA) where: Base-Base interactions energy: -18.403 where: short stacking energy: -16.495 Base-Backbone interact. energy: -2.236 local terms energy: -58.287346 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -1.215 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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -246.992016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.992016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.992016 (E_RNA) where: Base-Base interactions energy: -162.280 where: short stacking energy: -80.740 Base-Backbone interact. energy: 0.778 local terms energy: -85.489386 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -24.261 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: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -269.567125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.567125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.567125 (E_RNA) where: Base-Base interactions energy: -190.320 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.003 local terms energy: -79.244456 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -22.283 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -199.447158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.447158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.447158 (E_RNA) where: Base-Base interactions energy: -122.528 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.043 local terms energy: -76.876627 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -16.072 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: 19 Temperature: 1.050000 Total energy: -179.031716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.031716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.031716 (E_RNA) where: Base-Base interactions energy: -113.199 where: short stacking energy: -52.631 Base-Backbone interact. energy: 0.769 local terms energy: -66.600759 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -8.816 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -136.335965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.335965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.335965 (E_RNA) where: Base-Base interactions energy: -67.031 where: short stacking energy: -41.018 Base-Backbone interact. energy: -0.576 local terms energy: -68.728718 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -8.493 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -126.451277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.451277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.451277 (E_RNA) where: Base-Base interactions energy: -59.494 where: short stacking energy: -44.389 Base-Backbone interact. energy: 0.562 local terms energy: -67.519758 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -2.931 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -100.242022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.242022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.242022 (E_RNA) where: Base-Base interactions energy: -33.906 where: short stacking energy: -21.489 Base-Backbone interact. energy: -0.479 local terms energy: -65.856760 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -8.182 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: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -90.173847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.173847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.173847 (E_RNA) where: Base-Base interactions energy: -35.611 where: short stacking energy: -29.529 Base-Backbone interact. energy: -1.076 local terms energy: -53.487113 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -12.261 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -87.122719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.122719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.122719 (E_RNA) where: Base-Base interactions energy: -36.516 where: short stacking energy: -34.902 Base-Backbone interact. energy: -1.107 local terms energy: -49.499476 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -4.444 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -84.455152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.455152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.455152 (E_RNA) where: Base-Base interactions energy: -44.625 where: short stacking energy: -20.360 Base-Backbone interact. energy: -0.406 local terms energy: -39.423328 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -3.258 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -280.357769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.357769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.357769 (E_RNA) where: Base-Base interactions energy: -192.576 where: short stacking energy: -80.538 Base-Backbone interact. energy: -0.569 local terms energy: -87.212560 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -24.587 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: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -250.439320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.439320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.439320 (E_RNA) where: Base-Base interactions energy: -158.044 where: short stacking energy: -80.981 Base-Backbone interact. energy: -0.019 local terms energy: -92.375772 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -26.752 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -202.612836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.612836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.612836 (E_RNA) where: Base-Base interactions energy: -117.956 where: short stacking energy: -65.585 Base-Backbone interact. energy: -0.308 local terms energy: -84.348827 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -193.561508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.561508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.561508 (E_RNA) where: Base-Base interactions energy: -118.836 where: short stacking energy: -58.492 Base-Backbone interact. energy: -0.985 local terms energy: -73.739737 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -14.582 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: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -100.825609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.825609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.825609 (E_RNA) where: Base-Base interactions energy: -50.157 where: short stacking energy: -32.329 Base-Backbone interact. energy: -0.642 local terms energy: -50.026421 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -7.688 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: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -113.788147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.788147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.788147 (E_RNA) where: Base-Base interactions energy: -47.029 where: short stacking energy: -40.419 Base-Backbone interact. energy: -0.271 local terms energy: -66.487292 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -7.017 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -12.993 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: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -97.806126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.806126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.806126 (E_RNA) where: Base-Base interactions energy: -42.144 where: short stacking energy: -26.974 Base-Backbone interact. energy: -0.384 local terms energy: -55.277966 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -5.950 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -113.485059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.485059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.485059 (E_RNA) where: Base-Base interactions energy: -43.930 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.081 local terms energy: -69.473858 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -13.701 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -90.166678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.166678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.166678 (E_RNA) where: Base-Base interactions energy: -39.008 where: short stacking energy: -32.057 Base-Backbone interact. energy: 0.142 local terms energy: -51.301359 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -8.502 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -83.119055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.119055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.119055 (E_RNA) where: Base-Base interactions energy: -26.884 where: short stacking energy: -26.076 Base-Backbone interact. energy: -0.240 local terms energy: -55.995197 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -2.568 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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -269.945372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.945372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.945372 (E_RNA) where: Base-Base interactions energy: -185.419 where: short stacking energy: -76.628 Base-Backbone interact. energy: -0.001 local terms energy: -84.524742 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -23.484 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: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -243.704007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.704007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.704007 (E_RNA) where: Base-Base interactions energy: -159.507 where: short stacking energy: -79.483 Base-Backbone interact. energy: -0.046 local terms energy: -84.151632 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -24.449 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -208.720652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.720652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.720652 (E_RNA) where: Base-Base interactions energy: -125.791 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.047 local terms energy: -82.883133 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -24.653 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -186.570154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.570154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.570154 (E_RNA) where: Base-Base interactions energy: -117.139 where: short stacking energy: -54.321 Base-Backbone interact. energy: -1.803 local terms energy: -67.627533 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -0.949 tors. eta vs tors. theta energy: -17.185 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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -115.354816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.354816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.354816 (E_RNA) where: Base-Base interactions energy: -53.901 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.052 local terms energy: -61.401320 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -10.595 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -106.604293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604293 (E_RNA) where: Base-Base interactions energy: -44.824 where: short stacking energy: -43.281 Base-Backbone interact. energy: 0.083 local terms energy: -61.862921 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -6.125 flat angles P-C4'-P energy: -11.572 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: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -114.512390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.512390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.512390 (E_RNA) where: Base-Base interactions energy: -52.120 where: short stacking energy: -39.319 Base-Backbone interact. energy: -0.251 local terms energy: -62.141171 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -9.212 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -92.227824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.227824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.227824 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -32.984 Base-Backbone interact. energy: 2.833 local terms energy: -55.416991 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -8.898 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: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -88.644847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.644847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.644847 (E_RNA) where: Base-Base interactions energy: -27.399 where: short stacking energy: -20.898 Base-Backbone interact. energy: -1.009 local terms energy: -60.237655 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -5.005 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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -88.255376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.255376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.255376 (E_RNA) where: Base-Base interactions energy: -24.998 where: short stacking energy: -22.850 Base-Backbone interact. energy: 0.182 local terms energy: -63.439113 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -3.101 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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -282.854586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.854586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.854586 (E_RNA) where: Base-Base interactions energy: -196.033 where: short stacking energy: -86.966 Base-Backbone interact. energy: -0.008 local terms energy: -86.812923 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -26.149 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -238.826807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.826807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.826807 (E_RNA) where: Base-Base interactions energy: -150.433 where: short stacking energy: -69.010 Base-Backbone interact. energy: -0.035 local terms energy: -88.358410 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -20.001 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: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -160.939826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.939826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.939826 (E_RNA) where: Base-Base interactions energy: -88.869 where: short stacking energy: -44.216 Base-Backbone interact. energy: -0.694 local terms energy: -71.377012 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -204.690023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.690023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.690023 (E_RNA) where: Base-Base interactions energy: -126.671 where: short stacking energy: -67.141 Base-Backbone interact. energy: -0.029 local terms energy: -77.990769 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -13.074 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: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -103.679668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.679668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.679668 (E_RNA) where: Base-Base interactions energy: -41.375 where: short stacking energy: -41.229 Base-Backbone interact. energy: -0.379 local terms energy: -61.925086 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -94.694452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.694452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.694452 (E_RNA) where: Base-Base interactions energy: -34.722 where: short stacking energy: -33.215 Base-Backbone interact. energy: -0.113 local terms energy: -59.858966 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -4.011 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -96.622128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.622128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.622128 (E_RNA) where: Base-Base interactions energy: -36.728 where: short stacking energy: -29.344 Base-Backbone interact. energy: -0.250 local terms energy: -59.643878 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -12.892 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: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -97.571857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.571857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.571857 (E_RNA) where: Base-Base interactions energy: -38.350 where: short stacking energy: -31.578 Base-Backbone interact. energy: -0.177 local terms energy: -59.044849 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -1.111 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: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -90.210295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.210295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.210295 (E_RNA) where: Base-Base interactions energy: -30.052 where: short stacking energy: -25.023 Base-Backbone interact. energy: -0.206 local terms energy: -59.952390 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -9.585 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: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -84.931029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.931029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.931029 (E_RNA) where: Base-Base interactions energy: -32.910 where: short stacking energy: -21.892 Base-Backbone interact. energy: 0.259 local terms energy: -52.280116 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -9.434 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -3.629 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: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -287.791789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.791789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.791789 (E_RNA) where: Base-Base interactions energy: -194.802 where: short stacking energy: -80.870 Base-Backbone interact. energy: -0.001 local terms energy: -92.988837 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -24.011 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: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -245.867514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.867514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.867514 (E_RNA) where: Base-Base interactions energy: -156.408 where: short stacking energy: -72.111 Base-Backbone interact. energy: -0.020 local terms energy: -89.439352 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -21.951 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: 23 Temperature: 1.000000 Total energy: -167.361210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.361210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.361210 (E_RNA) where: Base-Base interactions energy: -99.587 where: short stacking energy: -52.794 Base-Backbone interact. energy: -1.377 local terms energy: -66.397721 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -10.040 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: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -190.586549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.586549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.586549 (E_RNA) where: Base-Base interactions energy: -112.241 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.295 local terms energy: -78.050569 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -16.951 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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -126.894349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.894349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.894349 (E_RNA) where: Base-Base interactions energy: -51.257 where: short stacking energy: -51.257 Base-Backbone interact. energy: -0.036 local terms energy: -75.601111 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -14.508 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -110.520589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.520589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.520589 (E_RNA) where: Base-Base interactions energy: -58.855 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.003 local terms energy: -51.662608 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -4.263 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: 23 Temperature: 1.200000 Total energy: -94.090629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.090629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.090629 (E_RNA) where: Base-Base interactions energy: -42.312 where: short stacking energy: -32.066 Base-Backbone interact. energy: 0.630 local terms energy: -52.408239 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -3.014 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -94.331851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.331851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.331851 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -34.066 Base-Backbone interact. energy: -0.605 local terms energy: -56.825099 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -5.365 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -91.358725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.358725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.358725 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.192 local terms energy: -54.520965 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -1.320 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: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -96.412894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.412894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.412894 (E_RNA) where: Base-Base interactions energy: -34.731 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.181 local terms energy: -61.501274 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -7.456 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: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -255.592595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.592595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.592595 (E_RNA) where: Base-Base interactions energy: -167.403 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.011 local terms energy: -88.177934 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -26.006 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: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -274.323483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.323483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.323483 (E_RNA) where: Base-Base interactions energy: -190.648 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.012 local terms energy: -83.663315 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -20.537 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: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -201.819927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.819927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.819927 (E_RNA) where: Base-Base interactions energy: -122.603 where: short stacking energy: -69.189 Base-Backbone interact. energy: -0.329 local terms energy: -78.887225 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -22.052 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -251.778388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.778388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.778388 (E_RNA) where: Base-Base interactions energy: -161.360 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.003 local terms energy: -90.415445 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -26.360 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: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -113.192657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.192657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.192657 (E_RNA) where: Base-Base interactions energy: -48.775 where: short stacking energy: -48.775 Base-Backbone interact. energy: -0.000 local terms energy: -64.417704 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -15.646 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -97.212320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.212320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.212320 (E_RNA) where: Base-Base interactions energy: -36.438 where: short stacking energy: -30.199 Base-Backbone interact. energy: -0.847 local terms energy: -59.927649 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -5.580 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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -95.389688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.389688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.389688 (E_RNA) where: Base-Base interactions energy: -33.120 where: short stacking energy: -33.120 Base-Backbone interact. energy: -0.142 local terms energy: -62.128398 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -4.892 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: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -117.739784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.739784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.739784 (E_RNA) where: Base-Base interactions energy: -60.083 where: short stacking energy: -29.224 Base-Backbone interact. energy: -0.277 local terms energy: -57.379947 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -8.563 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -94.845132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.845132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.845132 (E_RNA) where: Base-Base interactions energy: -30.293 where: short stacking energy: -30.293 Base-Backbone interact. energy: -0.373 local terms energy: -64.179412 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -8.325 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: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -78.569365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.569365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.569365 (E_RNA) where: Base-Base interactions energy: -21.122 where: short stacking energy: -20.458 Base-Backbone interact. energy: -0.155 local terms energy: -57.292343 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -3.925 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: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -251.550890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.550890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.550890 (E_RNA) where: Base-Base interactions energy: -169.621 where: short stacking energy: -78.043 Base-Backbone interact. energy: 1.815 local terms energy: -83.745592 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.617 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: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -276.026255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.026255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.026255 (E_RNA) where: Base-Base interactions energy: -189.852 where: short stacking energy: -76.539 Base-Backbone interact. energy: -0.001 local terms energy: -86.172824 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -23.666 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -203.207229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.207229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.207229 (E_RNA) where: Base-Base interactions energy: -121.545 where: short stacking energy: -65.336 Base-Backbone interact. energy: -1.220 local terms energy: -80.442509 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -15.982 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: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -236.112864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.112864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.112864 (E_RNA) where: Base-Base interactions energy: -159.933 where: short stacking energy: -66.906 Base-Backbone interact. energy: -0.079 local terms energy: -76.100733 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -20.917 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: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -101.533031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.533031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.533031 (E_RNA) where: Base-Base interactions energy: -41.703 where: short stacking energy: -41.703 Base-Backbone interact. energy: -0.255 local terms energy: -59.575050 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -8.453 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: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -97.550405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.550405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.550405 (E_RNA) where: Base-Base interactions energy: -30.796 where: short stacking energy: -30.796 Base-Backbone interact. energy: -0.037 local terms energy: -66.717326 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -8.893 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -112.974587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.974587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.974587 (E_RNA) where: Base-Base interactions energy: -62.158 where: short stacking energy: -39.611 Base-Backbone interact. energy: -0.949 local terms energy: -49.867519 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -6.110 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -97.435347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.435347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.435347 (E_RNA) where: Base-Base interactions energy: -40.824 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.354 local terms energy: -56.256535 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -4.894 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: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -86.634334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.634334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.634334 (E_RNA) where: Base-Base interactions energy: -29.296 where: short stacking energy: -29.133 Base-Backbone interact. energy: -0.069 local terms energy: -57.269038 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -6.172 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: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -79.311256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.311256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.311256 (E_RNA) where: Base-Base interactions energy: -25.547 where: short stacking energy: -24.034 Base-Backbone interact. energy: -0.146 local terms energy: -53.618589 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -0.697 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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -282.102463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.102463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.102463 (E_RNA) where: Base-Base interactions energy: -190.818 where: short stacking energy: -76.261 Base-Backbone interact. energy: -0.157 local terms energy: -91.127022 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -245.031483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.031483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.031483 (E_RNA) where: Base-Base interactions energy: -162.837 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.781 local terms energy: -81.413647 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -22.017 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -248.894433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.894433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.894433 (E_RNA) where: Base-Base interactions energy: -167.016 where: short stacking energy: -79.663 Base-Backbone interact. energy: -0.017 local terms energy: -81.861946 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -24.612 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: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -185.997798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.997798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.997798 (E_RNA) where: Base-Base interactions energy: -107.850 where: short stacking energy: -63.026 Base-Backbone interact. energy: -0.041 local terms energy: -78.106697 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -18.892 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: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -106.558236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.558236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.558236 (E_RNA) where: Base-Base interactions energy: -44.574 where: short stacking energy: -35.837 Base-Backbone interact. energy: 0.424 local terms energy: -62.407807 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -9.436 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: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -107.103864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.103864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.103864 (E_RNA) where: Base-Base interactions energy: -50.211 where: short stacking energy: -39.808 Base-Backbone interact. energy: -0.145 local terms energy: -56.747237 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -6.954 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -116.079844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.079844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.079844 (E_RNA) where: Base-Base interactions energy: -53.393 where: short stacking energy: -24.565 Base-Backbone interact. energy: -0.931 local terms energy: -61.755461 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -13.922 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: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -109.463564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.463564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.463564 (E_RNA) where: Base-Base interactions energy: -63.283 where: short stacking energy: -20.417 Base-Backbone interact. energy: 0.772 local terms energy: -46.952188 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: 5.455 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -98.946663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.946663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.946663 (E_RNA) where: Base-Base interactions energy: -46.495 where: short stacking energy: -36.769 Base-Backbone interact. energy: -0.222 local terms energy: -52.230026 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -9.386 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: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -86.113282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.113282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.113282 (E_RNA) where: Base-Base interactions energy: -36.263 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.347 local terms energy: -49.502802 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -1.384 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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -279.372542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.372542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.372542 (E_RNA) where: Base-Base interactions energy: -193.006 where: short stacking energy: -81.246 Base-Backbone interact. energy: -0.002 local terms energy: -86.364243 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -21.980 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -255.078353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.078353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.078353 (E_RNA) where: Base-Base interactions energy: -162.674 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.000 local terms energy: -92.404633 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -25.976 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: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -235.392335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.392335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.392335 (E_RNA) where: Base-Base interactions energy: -155.594 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.003 local terms energy: -79.794879 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -17.211 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -180.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.793968 (E_RNA) where: Base-Base interactions energy: -102.512 where: short stacking energy: -52.783 Base-Backbone interact. energy: -0.102 local terms energy: -78.180087 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -13.825 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -116.603575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.603575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.603575 (E_RNA) where: Base-Base interactions energy: -50.938 where: short stacking energy: -43.653 Base-Backbone interact. energy: -0.089 local terms energy: -65.575858 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -7.505 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: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -149.936333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.936333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.936333 (E_RNA) where: Base-Base interactions energy: -78.073 where: short stacking energy: -41.424 Base-Backbone interact. energy: -0.029 local terms energy: -71.834060 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -11.590 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: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -110.826110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.826110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.826110 (E_RNA) where: Base-Base interactions energy: -53.539 where: short stacking energy: -34.149 Base-Backbone interact. energy: -0.158 local terms energy: -57.129081 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -2.209 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: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -93.424500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.424500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.424500 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.352 local terms energy: -58.232244 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -1.705 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: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -86.354183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.354183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.354183 (E_RNA) where: Base-Base interactions energy: -30.051 where: short stacking energy: -28.869 Base-Backbone interact. energy: -0.026 local terms energy: -56.276718 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -1.498 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: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -78.684715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.684715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.684715 (E_RNA) where: Base-Base interactions energy: -27.281 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.197 local terms energy: -51.206079 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -4.400 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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -281.944942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.944942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.944942 (E_RNA) where: Base-Base interactions energy: -192.607 where: short stacking energy: -79.310 Base-Backbone interact. energy: -0.125 local terms energy: -89.213140 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -25.938 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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -256.746164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.746164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.746164 (E_RNA) where: Base-Base interactions energy: -167.879 where: short stacking energy: -82.643 Base-Backbone interact. energy: -0.075 local terms energy: -88.791681 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -24.421 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: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -197.349966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.349966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.349966 (E_RNA) where: Base-Base interactions energy: -131.858 where: short stacking energy: -51.727 Base-Backbone interact. energy: -0.284 local terms energy: -65.207791 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -8.277 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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -230.296158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.296158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.296158 (E_RNA) where: Base-Base interactions energy: -146.414 where: short stacking energy: -72.570 Base-Backbone interact. energy: -0.347 local terms energy: -83.534910 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -24.115 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -166.276876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.276876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.276876 (E_RNA) where: Base-Base interactions energy: -98.437 where: short stacking energy: -54.352 Base-Backbone interact. energy: -0.062 local terms energy: -67.778126 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -13.238 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: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -109.631017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.631017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.631017 (E_RNA) where: Base-Base interactions energy: -48.480 where: short stacking energy: -38.124 Base-Backbone interact. energy: 0.165 local terms energy: -61.316537 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -4.234 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: 28 Temperature: 1.200000 Total energy: -98.394199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.394199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394199 (E_RNA) where: Base-Base interactions energy: -34.010 where: short stacking energy: -34.010 Base-Backbone interact. energy: -0.029 local terms energy: -64.355756 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -4.060 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -94.428230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.428230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.428230 (E_RNA) where: Base-Base interactions energy: -33.720 where: short stacking energy: -32.907 Base-Backbone interact. energy: -0.125 local terms energy: -60.582354 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -4.794 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: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -85.221305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.221305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.221305 (E_RNA) where: Base-Base interactions energy: -28.981 where: short stacking energy: -27.599 Base-Backbone interact. energy: -0.223 local terms energy: -56.016723 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -7.381 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: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -81.317490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.317490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.317490 (E_RNA) where: Base-Base interactions energy: -21.888 where: short stacking energy: -21.888 Base-Backbone interact. energy: -0.652 local terms energy: -58.777153 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -9.487 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: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -282.277059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.277059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.277059 (E_RNA) where: Base-Base interactions energy: -193.765 where: short stacking energy: -85.348 Base-Backbone interact. energy: -0.002 local terms energy: -88.510500 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -21.969 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: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -251.624959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.624959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.624959 (E_RNA) where: Base-Base interactions energy: -172.489 where: short stacking energy: -76.820 Base-Backbone interact. energy: 0.531 local terms energy: -79.667221 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -21.718 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -196.680259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.680259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.680259 (E_RNA) where: Base-Base interactions energy: -128.987 where: short stacking energy: -56.665 Base-Backbone interact. energy: -1.322 local terms energy: -66.370484 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -13.144 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -211.417437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.417437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.417437 (E_RNA) where: Base-Base interactions energy: -128.224 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.194 local terms energy: -82.999373 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -15.148 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -187.546265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.546265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.546265 (E_RNA) where: Base-Base interactions energy: -114.300 where: short stacking energy: -59.148 Base-Backbone interact. energy: -0.186 local terms energy: -73.059763 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -16.588 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -129.211512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.211512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.211512 (E_RNA) where: Base-Base interactions energy: -59.893 where: short stacking energy: -34.234 Base-Backbone interact. energy: 0.836 local terms energy: -70.155106 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -8.475 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: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -84.094445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.094445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.094445 (E_RNA) where: Base-Base interactions energy: -30.732 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.301 local terms energy: -53.061008 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -11.407 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -90.874493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.874493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.874493 (E_RNA) where: Base-Base interactions energy: -31.205 where: short stacking energy: -31.205 Base-Backbone interact. energy: -0.221 local terms energy: -59.447578 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -1.242 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -87.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.581762 (E_RNA) where: Base-Base interactions energy: -29.915 where: short stacking energy: -28.087 Base-Backbone interact. energy: -0.181 local terms energy: -57.485825 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -11.156 flat angles P-C4'-P energy: -11.935 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: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -79.842625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.842625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.842625 (E_RNA) where: Base-Base interactions energy: -28.596 where: short stacking energy: -26.893 Base-Backbone interact. energy: -0.234 local terms energy: -51.012813 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -7.974 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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -286.721707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.721707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.721707 (E_RNA) where: Base-Base interactions energy: -192.535 where: short stacking energy: -80.199 Base-Backbone interact. energy: -0.309 local terms energy: -93.877458 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -24.770 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -253.897741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.897741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.897741 (E_RNA) where: Base-Base interactions energy: -164.806 where: short stacking energy: -78.931 Base-Backbone interact. energy: -0.000 local terms energy: -89.091259 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -24.913 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -231.354080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.354080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.354080 (E_RNA) where: Base-Base interactions energy: -149.144 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.342 local terms energy: -81.867938 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -7.378 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -200.294307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.294307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.294307 (E_RNA) where: Base-Base interactions energy: -134.358 where: short stacking energy: -61.168 Base-Backbone interact. energy: 0.707 local terms energy: -66.643799 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -12.621 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -193.886258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.886258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.886258 (E_RNA) where: Base-Base interactions energy: -121.425 where: short stacking energy: -44.462 Base-Backbone interact. energy: -0.313 local terms energy: -72.147753 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -13.960 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: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -143.881290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.881290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.881290 (E_RNA) where: Base-Base interactions energy: -74.697 where: short stacking energy: -47.532 Base-Backbone interact. energy: -0.133 local terms energy: -69.050721 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -12.444 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: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -104.624660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.624660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.624660 (E_RNA) where: Base-Base interactions energy: -48.675 where: short stacking energy: -34.950 Base-Backbone interact. energy: -0.219 local terms energy: -55.730325 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -8.979 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -9.108 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: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -84.812771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.812771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.812771 (E_RNA) where: Base-Base interactions energy: -27.109 where: short stacking energy: -24.296 Base-Backbone interact. energy: 0.197 local terms energy: -57.900273 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -2.153 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: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -104.033141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.033141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.033141 (E_RNA) where: Base-Base interactions energy: -48.551 where: short stacking energy: -29.589 Base-Backbone interact. energy: 0.460 local terms energy: -55.942578 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -2.148 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -85.081541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.081541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.081541 (E_RNA) where: Base-Base interactions energy: -37.409 where: short stacking energy: -21.751 Base-Backbone interact. energy: -0.135 local terms energy: -47.537550 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -1.826 tors. eta vs tors. theta energy: -3.078 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: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -275.508367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.508367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.508367 (E_RNA) where: Base-Base interactions energy: -185.993 where: short stacking energy: -81.498 Base-Backbone interact. energy: -0.050 local terms energy: -89.464646 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -22.530 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -252.737742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.737742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.737742 (E_RNA) where: Base-Base interactions energy: -165.292 where: short stacking energy: -84.446 Base-Backbone interact. energy: -0.076 local terms energy: -87.368985 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -23.573 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -242.405308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.405308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.405308 (E_RNA) where: Base-Base interactions energy: -150.995 where: short stacking energy: -73.374 Base-Backbone interact. energy: -0.114 local terms energy: -91.295888 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -23.074 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -208.235091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.235091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.235091 (E_RNA) where: Base-Base interactions energy: -126.688 where: short stacking energy: -59.394 Base-Backbone interact. energy: -0.671 local terms energy: -80.875669 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.078 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -188.517731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.517731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.517731 (E_RNA) where: Base-Base interactions energy: -121.623 where: short stacking energy: -63.587 Base-Backbone interact. energy: 1.021 local terms energy: -67.916350 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -11.653 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -94.311200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.311200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.311200 (E_RNA) where: Base-Base interactions energy: -34.649 where: short stacking energy: -21.736 Base-Backbone interact. energy: 0.153 local terms energy: -59.815139 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: 5.817 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: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -146.720689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.720689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.720689 (E_RNA) where: Base-Base interactions energy: -89.466 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.023 local terms energy: -57.232018 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -2.471 tors. eta vs tors. theta energy: -13.247 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -99.421628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.421628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.421628 (E_RNA) where: Base-Base interactions energy: -45.826 where: short stacking energy: -21.627 Base-Backbone interact. energy: 0.078 local terms energy: -53.673568 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -10.009 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -92.067401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.067401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.067401 (E_RNA) where: Base-Base interactions energy: -40.159 where: short stacking energy: -36.946 Base-Backbone interact. energy: -0.284 local terms energy: -51.624803 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -1.389 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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -79.908834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.908834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.908834 (E_RNA) where: Base-Base interactions energy: -35.716 where: short stacking energy: -35.716 Base-Backbone interact. energy: 1.191 local terms energy: -45.383516 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -2.691 tors. eta vs tors. theta energy: 0.147 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: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -260.161845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.161845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.161845 (E_RNA) where: Base-Base interactions energy: -168.822 where: short stacking energy: -77.498 Base-Backbone interact. energy: -0.020 local terms energy: -91.319961 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -25.900 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -278.661286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.661286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.661286 (E_RNA) where: Base-Base interactions energy: -194.413 where: short stacking energy: -82.034 Base-Backbone interact. energy: 1.190 local terms energy: -85.437584 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -11.446 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -235.834219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.834219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.834219 (E_RNA) where: Base-Base interactions energy: -150.626 where: short stacking energy: -69.671 Base-Backbone interact. energy: -0.006 local terms energy: -85.202504 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -21.460 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: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -196.494254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.494254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.494254 (E_RNA) where: Base-Base interactions energy: -126.633 where: short stacking energy: -55.726 Base-Backbone interact. energy: -0.064 local terms energy: -69.797796 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -13.111 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: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -192.469492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.469492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.469492 (E_RNA) where: Base-Base interactions energy: -127.984 where: short stacking energy: -42.786 Base-Backbone interact. energy: -1.449 local terms energy: -63.036746 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -3.405 tors. eta vs tors. theta energy: -6.607 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -99.171116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.171116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171116 (E_RNA) where: Base-Base interactions energy: -36.281 where: short stacking energy: -34.558 Base-Backbone interact. energy: -0.086 local terms energy: -62.804423 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -6.975 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: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -109.169080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.169080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.169080 (E_RNA) where: Base-Base interactions energy: -42.981 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.010 local terms energy: -66.177209 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -10.288 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: 32 Temperature: 1.250000 Total energy: -103.307520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.307520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.307520 (E_RNA) where: Base-Base interactions energy: -54.270 where: short stacking energy: -31.760 Base-Backbone interact. energy: -0.815 local terms energy: -48.223076 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -0.865 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: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -90.681900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.681900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.681900 (E_RNA) where: Base-Base interactions energy: -41.026 where: short stacking energy: -35.321 Base-Backbone interact. energy: -0.160 local terms energy: -49.495849 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -1.916 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -72.729220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.729220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.729220 (E_RNA) where: Base-Base interactions energy: -28.251 where: short stacking energy: -22.718 Base-Backbone interact. energy: -0.079 local terms energy: -44.398461 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -3.450 tors. eta vs tors. theta energy: 5.808 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: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -256.886334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.886334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.886334 (E_RNA) where: Base-Base interactions energy: -170.105 where: short stacking energy: -82.393 Base-Backbone interact. energy: -0.014 local terms energy: -86.767340 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -25.485 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: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -276.899944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.899944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.899944 (E_RNA) where: Base-Base interactions energy: -191.736 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.055 local terms energy: -85.108931 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -10.303 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -248.429417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.429417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.429417 (E_RNA) where: Base-Base interactions energy: -159.002 where: short stacking energy: -76.148 Base-Backbone interact. energy: -0.056 local terms energy: -89.371667 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -25.421 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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -202.803308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.803308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.803308 (E_RNA) where: Base-Base interactions energy: -130.180 where: short stacking energy: -53.005 Base-Backbone interact. energy: -0.105 local terms energy: -72.518955 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -10.367 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: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -181.987671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.987671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.987671 (E_RNA) where: Base-Base interactions energy: -115.716 where: short stacking energy: -53.485 Base-Backbone interact. energy: -0.023 local terms energy: -66.249371 where: bonds (distance) C4'-P energy: -9.508 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -15.219 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: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -125.815357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.815357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.815357 (E_RNA) where: Base-Base interactions energy: -68.358 where: short stacking energy: -44.033 Base-Backbone interact. energy: -0.344 local terms energy: -57.113505 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -2.874 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -10.751 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -98.941585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.941585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.941585 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -33.274 Base-Backbone interact. energy: -0.021 local terms energy: -64.049985 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -5.952 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: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -98.017641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.017641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.017641 (E_RNA) where: Base-Base interactions energy: -43.189 where: short stacking energy: -43.189 Base-Backbone interact. energy: 0.443 local terms energy: -55.271177 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -4.259 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: 33 Temperature: 1.300000 Total energy: -91.285405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.285405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.285405 (E_RNA) where: Base-Base interactions energy: -31.465 where: short stacking energy: -22.912 Base-Backbone interact. energy: -0.359 local terms energy: -59.461257 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -6.536 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -87.542759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.542759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.542759 (E_RNA) where: Base-Base interactions energy: -32.176 where: short stacking energy: -22.977 Base-Backbone interact. energy: -0.372 local terms energy: -54.994362 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -0.110 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -279.498245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.498245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.498245 (E_RNA) where: Base-Base interactions energy: -197.967 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.141 local terms energy: -81.390835 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -9.971 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -254.857225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.857225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.857225 (E_RNA) where: Base-Base interactions energy: -170.495 where: short stacking energy: -81.125 Base-Backbone interact. energy: -0.104 local terms energy: -84.258165 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -26.302 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: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -192.107745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.107745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.107745 (E_RNA) where: Base-Base interactions energy: -119.091 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.545 local terms energy: -72.471944 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -12.135 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -235.418227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.418227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.418227 (E_RNA) where: Base-Base interactions energy: -157.723 where: short stacking energy: -61.892 Base-Backbone interact. energy: -0.046 local terms energy: -77.648863 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -21.557 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -112.933230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.933230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.933230 (E_RNA) where: Base-Base interactions energy: -65.896 where: short stacking energy: -30.567 Base-Backbone interact. energy: -0.284 local terms energy: -46.753449 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -4.420 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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -133.045169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.045169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.045169 (E_RNA) where: Base-Base interactions energy: -66.833 where: short stacking energy: -40.262 Base-Backbone interact. energy: -0.259 local terms energy: -65.953385 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -12.591 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -109.175439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.175439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.175439 (E_RNA) where: Base-Base interactions energy: -50.346 where: short stacking energy: -30.829 Base-Backbone interact. energy: 0.177 local terms energy: -59.006420 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -4.447 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -95.846871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.846871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.846871 (E_RNA) where: Base-Base interactions energy: -37.310 where: short stacking energy: -37.310 Base-Backbone interact. energy: -0.024 local terms energy: -58.513119 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -9.157 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: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -86.520164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.520164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.520164 (E_RNA) where: Base-Base interactions energy: -28.756 where: short stacking energy: -19.537 Base-Backbone interact. energy: -0.082 local terms energy: -57.682495 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -9.847 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -1.179 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: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -86.103099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.103099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.103099 (E_RNA) where: Base-Base interactions energy: -28.208 where: short stacking energy: -20.250 Base-Backbone interact. energy: -0.061 local terms energy: -57.833568 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -5.783 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: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -279.906467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.906467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.906467 (E_RNA) where: Base-Base interactions energy: -192.249 where: short stacking energy: -81.899 Base-Backbone interact. energy: -0.652 local terms energy: -87.005600 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -23.469 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -259.647054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.647054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.647054 (E_RNA) where: Base-Base interactions energy: -169.233 where: short stacking energy: -83.116 Base-Backbone interact. energy: -0.425 local terms energy: -89.988777 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -26.368 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -185.096352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.096352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.096352 (E_RNA) where: Base-Base interactions energy: -113.528 where: short stacking energy: -53.138 Base-Backbone interact. energy: -0.149 local terms energy: -71.418909 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -7.664 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -225.354514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.354514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.354514 (E_RNA) where: Base-Base interactions energy: -139.288 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.107 local terms energy: -85.959465 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.388 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -143.954588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.954588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.954588 (E_RNA) where: Base-Base interactions energy: -69.772 where: short stacking energy: -38.941 Base-Backbone interact. energy: 0.071 local terms energy: -74.253817 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -8.225 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: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -124.340045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.340045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.340045 (E_RNA) where: Base-Base interactions energy: -56.872 where: short stacking energy: -35.491 Base-Backbone interact. energy: -0.027 local terms energy: -67.440881 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -7.610 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: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -107.303731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.303731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.303731 (E_RNA) where: Base-Base interactions energy: -48.462 where: short stacking energy: -48.462 Base-Backbone interact. energy: 0.685 local terms energy: -59.526505 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -11.238 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -108.055951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.055951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.055951 (E_RNA) where: Base-Base interactions energy: -57.621 where: short stacking energy: -26.603 Base-Backbone interact. energy: -1.046 local terms energy: -49.389221 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -2.860 tors. eta vs tors. theta energy: -2.285 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -88.842649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.842649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.842649 (E_RNA) where: Base-Base interactions energy: -36.817 where: short stacking energy: -36.470 Base-Backbone interact. energy: -0.037 local terms energy: -51.988642 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -8.482 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: 35 Temperature: 1.350000 Total energy: -88.574997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.574997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.574997 (E_RNA) where: Base-Base interactions energy: -28.637 where: short stacking energy: -16.468 Base-Backbone interact. energy: -0.278 local terms energy: -59.660127 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -8.801 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -275.618445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.618445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.618445 (E_RNA) where: Base-Base interactions energy: -184.762 where: short stacking energy: -80.598 Base-Backbone interact. energy: -0.520 local terms energy: -90.337216 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -14.268 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: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -256.230279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.230279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.230279 (E_RNA) where: Base-Base interactions energy: -156.481 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.048 local terms energy: -99.701415 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -27.957 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -242.973042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.973042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.973042 (E_RNA) where: Base-Base interactions energy: -160.450 where: short stacking energy: -78.059 Base-Backbone interact. energy: 0.696 local terms energy: -83.219433 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -10.077 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -14.489 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: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -190.107853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.107853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.107853 (E_RNA) where: Base-Base interactions energy: -114.220 where: short stacking energy: -45.536 Base-Backbone interact. energy: -0.332 local terms energy: -75.555900 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -10.989 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -113.120628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.120628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.120628 (E_RNA) where: Base-Base interactions energy: -45.419 where: short stacking energy: -44.279 Base-Backbone interact. energy: -0.038 local terms energy: -67.663937 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -9.131 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: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -140.664200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.664200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.664200 (E_RNA) where: Base-Base interactions energy: -76.548 where: short stacking energy: -44.094 Base-Backbone interact. energy: -0.352 local terms energy: -63.764192 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -11.534 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -117.184380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.184380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.184380 (E_RNA) where: Base-Base interactions energy: -56.081 where: short stacking energy: -34.816 Base-Backbone interact. energy: -0.327 local terms energy: -60.775868 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -7.587 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: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -106.037717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.037717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.037717 (E_RNA) where: Base-Base interactions energy: -37.246 where: short stacking energy: -34.886 Base-Backbone interact. energy: -0.990 local terms energy: -67.801825 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -85.032511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.032511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.032511 (E_RNA) where: Base-Base interactions energy: -37.335 where: short stacking energy: -29.270 Base-Backbone interact. energy: 0.321 local terms energy: -48.019073 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -6.703 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -84.086597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.086597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.086597 (E_RNA) where: Base-Base interactions energy: -34.548 where: short stacking energy: -26.168 Base-Backbone interact. energy: -0.415 local terms energy: -49.123956 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -1.808 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: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -284.040900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.040900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.040900 (E_RNA) where: Base-Base interactions energy: -198.316 where: short stacking energy: -86.437 Base-Backbone interact. energy: 1.559 local terms energy: -87.283958 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -25.356 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -250.041761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.041761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.041761 (E_RNA) where: Base-Base interactions energy: -161.094 where: short stacking energy: -69.242 Base-Backbone interact. energy: -0.074 local terms energy: -88.874442 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -13.691 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -243.255516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.255516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.255516 (E_RNA) where: Base-Base interactions energy: -160.563 where: short stacking energy: -71.616 Base-Backbone interact. energy: -0.001 local terms energy: -82.691677 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -19.497 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -184.906935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.906935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.906935 (E_RNA) where: Base-Base interactions energy: -117.753 where: short stacking energy: -52.993 Base-Backbone interact. energy: -0.208 local terms energy: -66.945766 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -12.326 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: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -122.942820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.942820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.942820 (E_RNA) where: Base-Base interactions energy: -71.590 where: short stacking energy: -27.029 Base-Backbone interact. energy: -0.212 local terms energy: -51.140217 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -8.144 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -127.377200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.377200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.377200 (E_RNA) where: Base-Base interactions energy: -65.758 where: short stacking energy: -39.529 Base-Backbone interact. energy: -0.232 local terms energy: -61.387136 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -4.282 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -114.623819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.623819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.623819 (E_RNA) where: Base-Base interactions energy: -47.743 where: short stacking energy: -24.153 Base-Backbone interact. energy: -0.221 local terms energy: -66.659705 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -3.796 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: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -96.366549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.366549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.366549 (E_RNA) where: Base-Base interactions energy: -49.929 where: short stacking energy: -25.596 Base-Backbone interact. energy: 0.352 local terms energy: -46.789593 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -6.368 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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -85.299124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.299124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.299124 (E_RNA) where: Base-Base interactions energy: -33.301 where: short stacking energy: -18.924 Base-Backbone interact. energy: -0.230 local terms energy: -51.768035 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: 5.711 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -78.984911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.984911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.984911 (E_RNA) where: Base-Base interactions energy: -26.256 where: short stacking energy: -18.015 Base-Backbone interact. energy: 2.740 local terms energy: -55.469548 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: 1.115 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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -284.454667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.454667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.454667 (E_RNA) where: Base-Base interactions energy: -186.319 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.047 local terms energy: -98.088831 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -27.674 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -239.538332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.538332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.538332 (E_RNA) where: Base-Base interactions energy: -151.803 where: short stacking energy: -68.125 Base-Backbone interact. energy: -0.011 local terms energy: -87.724813 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -20.418 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -260.293627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.293627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.293627 (E_RNA) where: Base-Base interactions energy: -173.639 where: short stacking energy: -81.666 Base-Backbone interact. energy: -0.077 local terms energy: -86.578004 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -23.456 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -185.378638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.378638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.378638 (E_RNA) where: Base-Base interactions energy: -119.927 where: short stacking energy: -60.859 Base-Backbone interact. energy: -0.047 local terms energy: -65.405323 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -17.309 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -124.619951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.619951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.619951 (E_RNA) where: Base-Base interactions energy: -61.646 where: short stacking energy: -39.043 Base-Backbone interact. energy: -0.106 local terms energy: -62.867622 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -10.770 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -5.328 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -103.842087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.842087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.842087 (E_RNA) where: Base-Base interactions energy: -41.842 where: short stacking energy: -24.826 Base-Backbone interact. energy: 0.561 local terms energy: -62.561679 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -4.498 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -102.971138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.971138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.971138 (E_RNA) where: Base-Base interactions energy: -46.220 where: short stacking energy: -25.380 Base-Backbone interact. energy: -0.319 local terms energy: -56.432454 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -9.666 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -88.484873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.484873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.484873 (E_RNA) where: Base-Base interactions energy: -32.444 where: short stacking energy: -16.868 Base-Backbone interact. energy: -1.252 local terms energy: -54.788434 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -8.742 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -86.366844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.366844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.366844 (E_RNA) where: Base-Base interactions energy: -32.836 where: short stacking energy: -32.382 Base-Backbone interact. energy: -0.656 local terms energy: -52.874873 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -7.850 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -2.101 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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -79.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.946738 (E_RNA) where: Base-Base interactions energy: -31.902 where: short stacking energy: -24.558 Base-Backbone interact. energy: -0.251 local terms energy: -47.793497 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -4.776 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -286.428759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.428759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.428759 (E_RNA) where: Base-Base interactions energy: -197.938 where: short stacking energy: -87.058 Base-Backbone interact. energy: -0.660 local terms energy: -87.831156 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -24.561 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -243.442036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.442036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.442036 (E_RNA) where: Base-Base interactions energy: -156.270 where: short stacking energy: -67.296 Base-Backbone interact. energy: -0.134 local terms energy: -87.038463 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -18.157 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: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -228.854652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.854652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.854652 (E_RNA) where: Base-Base interactions energy: -146.279 where: short stacking energy: -69.384 Base-Backbone interact. energy: -0.009 local terms energy: -82.565822 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -22.624 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -170.965839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.965839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.965839 (E_RNA) where: Base-Base interactions energy: -106.390 where: short stacking energy: -47.266 Base-Backbone interact. energy: -0.131 local terms energy: -64.444379 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -10.046 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: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -149.039243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.039243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.039243 (E_RNA) where: Base-Base interactions energy: -75.999 where: short stacking energy: -44.913 Base-Backbone interact. energy: 0.448 local terms energy: -73.488713 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -11.310 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: 39 Temperature: 1.150000 Total energy: -113.282030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.282030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.282030 (E_RNA) where: Base-Base interactions energy: -52.433 where: short stacking energy: -31.742 Base-Backbone interact. energy: -1.135 local terms energy: -59.713438 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -6.001 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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -105.544787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.544787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.544787 (E_RNA) where: Base-Base interactions energy: -54.271 where: short stacking energy: -29.666 Base-Backbone interact. energy: 1.525 local terms energy: -52.798853 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -0.366 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: 39 Temperature: 1.250000 Total energy: -90.158161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.158161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.158161 (E_RNA) where: Base-Base interactions energy: -34.808 where: short stacking energy: -27.605 Base-Backbone interact. energy: -0.624 local terms energy: -54.726372 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -1.508 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: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -102.837843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.837843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.837843 (E_RNA) where: Base-Base interactions energy: -44.786 where: short stacking energy: -38.045 Base-Backbone interact. energy: -0.314 local terms energy: -57.737890 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -9.439 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -5.359 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: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -82.607194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.607194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.607194 (E_RNA) where: Base-Base interactions energy: -25.609 where: short stacking energy: -16.138 Base-Backbone interact. energy: -0.252 local terms energy: -56.745285 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -278.192797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.192797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.192797 (E_RNA) where: Base-Base interactions energy: -196.365 where: short stacking energy: -80.895 Base-Backbone interact. energy: -0.082 local terms energy: -81.745202 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -24.292 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: 40 Temperature: 0.950000 Total energy: -247.625659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.625659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.625659 (E_RNA) where: Base-Base interactions energy: -161.201 where: short stacking energy: -76.718 Base-Backbone interact. energy: -0.003 local terms energy: -86.422158 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -24.568 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -235.633349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.633349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.633349 (E_RNA) where: Base-Base interactions energy: -159.039 where: short stacking energy: -62.922 Base-Backbone interact. energy: -0.735 local terms energy: -75.860148 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -17.032 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -201.643156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.643156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.643156 (E_RNA) where: Base-Base interactions energy: -137.013 where: short stacking energy: -58.261 Base-Backbone interact. energy: -0.220 local terms energy: -64.410255 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -8.388 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -14.419 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -116.520567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.520567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.520567 (E_RNA) where: Base-Base interactions energy: -51.152 where: short stacking energy: -46.019 Base-Backbone interact. energy: -0.264 local terms energy: -65.103907 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -9.456 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: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -120.575856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.575856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.575856 (E_RNA) where: Base-Base interactions energy: -67.708 where: short stacking energy: -29.608 Base-Backbone interact. energy: -0.269 local terms energy: -52.598390 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -0.888 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: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -110.247722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.247722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.247722 (E_RNA) where: Base-Base interactions energy: -49.150 where: short stacking energy: -34.037 Base-Backbone interact. energy: -0.463 local terms energy: -60.635597 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -8.197 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -92.650205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.650205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.650205 (E_RNA) where: Base-Base interactions energy: -37.906 where: short stacking energy: -37.302 Base-Backbone interact. energy: 1.839 local terms energy: -56.582794 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -1.105 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: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -92.716130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.716130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.716130 (E_RNA) where: Base-Base interactions energy: -41.731 where: short stacking energy: -22.869 Base-Backbone interact. energy: 0.177 local terms energy: -51.161752 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -3.044 tors. eta vs tors. theta energy: -1.539 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -83.257864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.257864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.257864 (E_RNA) where: Base-Base interactions energy: -25.090 where: short stacking energy: -25.090 Base-Backbone interact. energy: -0.585 local terms energy: -57.583288 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -0.842 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -287.301940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.301940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.301940 (E_RNA) where: Base-Base interactions energy: -198.127 where: short stacking energy: -81.865 Base-Backbone interact. energy: -0.008 local terms energy: -89.166410 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -23.337 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: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -261.498302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.498302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.498302 (E_RNA) where: Base-Base interactions energy: -170.707 where: short stacking energy: -80.005 Base-Backbone interact. energy: -0.017 local terms energy: -90.774681 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -25.894 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -239.212925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.212925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.212925 (E_RNA) where: Base-Base interactions energy: -156.349 where: short stacking energy: -72.198 Base-Backbone interact. energy: -0.003 local terms energy: -82.860497 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -19.468 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -197.526205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.526205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.526205 (E_RNA) where: Base-Base interactions energy: -126.648 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.024 local terms energy: -70.854029 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -15.340 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -129.168601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.168601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.168601 (E_RNA) where: Base-Base interactions energy: -69.554 where: short stacking energy: -46.727 Base-Backbone interact. energy: 0.629 local terms energy: -60.243613 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -6.794 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -113.473546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.473546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.473546 (E_RNA) where: Base-Base interactions energy: -62.151 where: short stacking energy: -40.011 Base-Backbone interact. energy: -0.154 local terms energy: -51.168531 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -9.424 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -107.894087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.894087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.894087 (E_RNA) where: Base-Base interactions energy: -50.343 where: short stacking energy: -34.543 Base-Backbone interact. energy: -0.395 local terms energy: -57.156515 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -2.763 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -97.212018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.212018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.212018 (E_RNA) where: Base-Base interactions energy: -41.601 where: short stacking energy: -20.370 Base-Backbone interact. energy: -0.048 local terms energy: -55.563123 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -13.157 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -99.525385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.525385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.525385 (E_RNA) where: Base-Base interactions energy: -34.015 where: short stacking energy: -24.839 Base-Backbone interact. energy: -1.179 local terms energy: -64.332136 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -3.884 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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -97.612823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.612823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.612823 (E_RNA) where: Base-Base interactions energy: -31.738 where: short stacking energy: -19.515 Base-Backbone interact. energy: -0.154 local terms energy: -65.720935 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -4.867 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: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -283.484882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.484882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.484882 (E_RNA) where: Base-Base interactions energy: -189.453 where: short stacking energy: -77.627 Base-Backbone interact. energy: -0.001 local terms energy: -94.030876 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -24.713 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: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -253.953114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.953114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.953114 (E_RNA) where: Base-Base interactions energy: -174.257 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.006 local terms energy: -79.690001 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -9.987 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -240.987260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.987260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.987260 (E_RNA) where: Base-Base interactions energy: -154.638 where: short stacking energy: -75.129 Base-Backbone interact. energy: -0.055 local terms energy: -86.294211 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -21.952 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -204.834104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.834104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.834104 (E_RNA) where: Base-Base interactions energy: -128.025 where: short stacking energy: -61.848 Base-Backbone interact. energy: -0.112 local terms energy: -76.697164 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -19.757 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: 42 Temperature: 1.100000 Total energy: -130.377692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.377692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.377692 (E_RNA) where: Base-Base interactions energy: -65.356 where: short stacking energy: -42.496 Base-Backbone interact. energy: -1.090 local terms energy: -63.931922 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -9.740 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: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -122.282944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.282944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.282944 (E_RNA) where: Base-Base interactions energy: -59.470 where: short stacking energy: -39.810 Base-Backbone interact. energy: -0.258 local terms energy: -62.555231 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -9.535 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: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -101.080397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.080397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.080397 (E_RNA) where: Base-Base interactions energy: -43.743 where: short stacking energy: -26.788 Base-Backbone interact. energy: 1.597 local terms energy: -58.935280 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -2.875 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -83.782197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.782197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.782197 (E_RNA) where: Base-Base interactions energy: -34.003 where: short stacking energy: -17.968 Base-Backbone interact. energy: -0.310 local terms energy: -49.469147 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: 7.902 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: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -85.600875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.600875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.600875 (E_RNA) where: Base-Base interactions energy: -23.652 where: short stacking energy: -23.107 Base-Backbone interact. energy: -0.324 local terms energy: -61.624957 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -5.660 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -9.657 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -90.360041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.360041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.360041 (E_RNA) where: Base-Base interactions energy: -36.761 where: short stacking energy: -34.367 Base-Backbone interact. energy: -0.506 local terms energy: -53.092722 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -3.952 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: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -282.422565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.422565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.422565 (E_RNA) where: Base-Base interactions energy: -192.404 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.056 local terms energy: -89.962583 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -23.760 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -249.296889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.296889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.296889 (E_RNA) where: Base-Base interactions energy: -159.445 where: short stacking energy: -81.387 Base-Backbone interact. energy: -0.015 local terms energy: -89.837207 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -26.178 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: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -236.880714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.880714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.880714 (E_RNA) where: Base-Base interactions energy: -156.889 where: short stacking energy: -63.527 Base-Backbone interact. energy: -0.151 local terms energy: -79.840628 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -13.305 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: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -197.677411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.677411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.677411 (E_RNA) where: Base-Base interactions energy: -122.210 where: short stacking energy: -58.710 Base-Backbone interact. energy: -0.212 local terms energy: -75.255665 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -21.177 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: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -114.566887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.566887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.566887 (E_RNA) where: Base-Base interactions energy: -45.186 where: short stacking energy: -41.663 Base-Backbone interact. energy: -0.204 local terms energy: -69.176942 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -8.741 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -115.899979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.899979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.899979 (E_RNA) where: Base-Base interactions energy: -49.846 where: short stacking energy: -37.995 Base-Backbone interact. energy: -0.204 local terms energy: -65.849900 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -4.791 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -96.245034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.245034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.245034 (E_RNA) where: Base-Base interactions energy: -48.009 where: short stacking energy: -20.908 Base-Backbone interact. energy: 4.006 local terms energy: -52.242220 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: 4.386 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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -92.286230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.286230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.286230 (E_RNA) where: Base-Base interactions energy: -28.560 where: short stacking energy: -28.560 Base-Backbone interact. energy: -0.168 local terms energy: -63.558709 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -4.192 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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -86.395202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.395202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.395202 (E_RNA) where: Base-Base interactions energy: -20.942 where: short stacking energy: -20.942 Base-Backbone interact. energy: -0.043 local terms energy: -65.410131 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -5.524 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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -81.709978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.709978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.709978 (E_RNA) where: Base-Base interactions energy: -27.848 where: short stacking energy: -27.848 Base-Backbone interact. energy: -0.574 local terms energy: -53.287755 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -0.301 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: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -282.941009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.941009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.941009 (E_RNA) where: Base-Base interactions energy: -187.830 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.003 local terms energy: -95.107946 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -24.967 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -243.834496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.834496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.834496 (E_RNA) where: Base-Base interactions energy: -158.413 where: short stacking energy: -76.624 Base-Backbone interact. energy: -0.016 local terms energy: -85.405155 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -20.846 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: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -246.744552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.744552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.744552 (E_RNA) where: Base-Base interactions energy: -158.061 where: short stacking energy: -78.352 Base-Backbone interact. energy: 0.654 local terms energy: -89.338173 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -26.838 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -207.878173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.878173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.878173 (E_RNA) where: Base-Base interactions energy: -128.901 where: short stacking energy: -63.746 Base-Backbone interact. energy: -0.124 local terms energy: -78.854056 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -18.332 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -117.654844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.654844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.654844 (E_RNA) where: Base-Base interactions energy: -51.680 where: short stacking energy: -38.951 Base-Backbone interact. energy: -0.237 local terms energy: -65.737224 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -5.477 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: 44 Temperature: 1.150000 Total energy: -101.736624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.736624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.736624 (E_RNA) where: Base-Base interactions energy: -40.006 where: short stacking energy: -33.793 Base-Backbone interact. energy: 0.020 local terms energy: -61.750442 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -7.699 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -106.196286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.196286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.196286 (E_RNA) where: Base-Base interactions energy: -46.202 where: short stacking energy: -34.296 Base-Backbone interact. energy: -2.006 local terms energy: -57.988824 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -9.684 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: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -97.219514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.219514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.219514 (E_RNA) where: Base-Base interactions energy: -27.911 where: short stacking energy: -25.749 Base-Backbone interact. energy: 0.419 local terms energy: -69.728286 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -6.062 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -80.603154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.603154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.603154 (E_RNA) where: Base-Base interactions energy: -29.775 where: short stacking energy: -17.818 Base-Backbone interact. energy: -0.362 local terms energy: -50.465549 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -1.670 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -83.044778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.044778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.044778 (E_RNA) where: Base-Base interactions energy: -25.824 where: short stacking energy: -25.416 Base-Backbone interact. energy: -0.606 local terms energy: -56.615247 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -8.942 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -5.162 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: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -281.158772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.158772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.158772 (E_RNA) where: Base-Base interactions energy: -193.102 where: short stacking energy: -77.895 Base-Backbone interact. energy: -0.488 local terms energy: -87.568679 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -22.748 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: 45 Temperature: 0.950000 Total energy: -249.752565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.752565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.752565 (E_RNA) where: Base-Base interactions energy: -168.671 where: short stacking energy: -84.222 Base-Backbone interact. energy: 0.266 local terms energy: -81.346924 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -21.723 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -237.452613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.452613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.452613 (E_RNA) where: Base-Base interactions energy: -155.229 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.046 local terms energy: -82.177854 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -23.436 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: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -237.068029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.068029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.068029 (E_RNA) where: Base-Base interactions energy: -145.185 where: short stacking energy: -77.859 Base-Backbone interact. energy: -0.149 local terms energy: -91.733776 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -27.874 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: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -103.780719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.780719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.780719 (E_RNA) where: Base-Base interactions energy: -42.522 where: short stacking energy: -35.443 Base-Backbone interact. energy: -0.095 local terms energy: -61.163849 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -4.408 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -94.459672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.459672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.459672 (E_RNA) where: Base-Base interactions energy: -33.012 where: short stacking energy: -33.012 Base-Backbone interact. energy: -0.124 local terms energy: -61.323887 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -8.706 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: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -97.243900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.243900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.243900 (E_RNA) where: Base-Base interactions energy: -44.593 where: short stacking energy: -44.593 Base-Backbone interact. energy: -0.052 local terms energy: -52.599563 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -3.773 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -118.059152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.059152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.059152 (E_RNA) where: Base-Base interactions energy: -59.598 where: short stacking energy: -29.774 Base-Backbone interact. energy: -0.285 local terms energy: -58.175733 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -7.651 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -95.615293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.615293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.615293 (E_RNA) where: Base-Base interactions energy: -51.845 where: short stacking energy: -33.755 Base-Backbone interact. energy: -0.334 local terms energy: -43.436240 where: bonds (distance) C4'-P energy: -6.112 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: 0.571 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -98.003382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.003382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.003382 (E_RNA) where: Base-Base interactions energy: -41.911 where: short stacking energy: -41.911 Base-Backbone interact. energy: 0.167 local terms energy: -56.259994 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -8.148 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: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -282.195532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.195532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.195532 (E_RNA) where: Base-Base interactions energy: -198.460 where: short stacking energy: -87.954 Base-Backbone interact. energy: -0.082 local terms energy: -83.653085 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.178 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -245.013221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.013221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.013221 (E_RNA) where: Base-Base interactions energy: -163.129 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.003 local terms energy: -81.881688 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -24.105 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -235.904544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.904544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.904544 (E_RNA) where: Base-Base interactions energy: -150.740 where: short stacking energy: -65.628 Base-Backbone interact. energy: -0.154 local terms energy: -85.010122 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -19.682 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -222.725859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.725859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.725859 (E_RNA) where: Base-Base interactions energy: -142.772 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.008 local terms energy: -79.945574 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -24.312 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -139.208036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.208036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.208036 (E_RNA) where: Base-Base interactions energy: -87.662 where: short stacking energy: -41.273 Base-Backbone interact. energy: -0.081 local terms energy: -51.465194 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -4.406 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -8.529 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -95.706634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.706634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.706634 (E_RNA) where: Base-Base interactions energy: -35.689 where: short stacking energy: -26.615 Base-Backbone interact. energy: -0.165 local terms energy: -59.852953 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -1.927 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -155.387506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.387506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.387506 (E_RNA) where: Base-Base interactions energy: -80.540 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.180 local terms energy: -74.666746 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -9.637 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: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -94.156712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.156712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.156712 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -31.795 Base-Backbone interact. energy: -0.048 local terms energy: -62.314418 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -3.000 tors. eta vs tors. theta energy: -7.141 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -109.638816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.638816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.638816 (E_RNA) where: Base-Base interactions energy: -62.616 where: short stacking energy: -34.971 Base-Backbone interact. energy: 0.120 local terms energy: -47.142340 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -2.650 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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -83.293792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.293792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.293792 (E_RNA) where: Base-Base interactions energy: -35.066 where: short stacking energy: -34.560 Base-Backbone interact. energy: -0.459 local terms energy: -47.768176 where: bonds (distance) C4'-P energy: -7.067 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -9.310 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -6.891 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: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -288.092398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.092398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.092398 (E_RNA) where: Base-Base interactions energy: -202.064 where: short stacking energy: -81.187 Base-Backbone interact. energy: -0.002 local terms energy: -86.026587 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -24.737 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -257.983806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.983806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.983806 (E_RNA) where: Base-Base interactions energy: -171.048 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.019 local terms energy: -86.917133 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -23.065 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -231.751328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.751328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.751328 (E_RNA) where: Base-Base interactions energy: -154.419 where: short stacking energy: -79.539 Base-Backbone interact. energy: -1.125 local terms energy: -76.208245 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -8.929 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -235.543128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.543128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.543128 (E_RNA) where: Base-Base interactions energy: -149.603 where: short stacking energy: -78.286 Base-Backbone interact. energy: -1.155 local terms energy: -84.785472 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -22.530 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -143.714189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.714189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.714189 (E_RNA) where: Base-Base interactions energy: -70.008 where: short stacking energy: -43.407 Base-Backbone interact. energy: -0.065 local terms energy: -73.641404 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -12.602 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -176.040544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.040544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.040544 (E_RNA) where: Base-Base interactions energy: -108.436 where: short stacking energy: -55.180 Base-Backbone interact. energy: -0.229 local terms energy: -67.375039 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -10.617 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -92.214201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.214201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.214201 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.610 local terms energy: -55.676406 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: 0.283 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -100.195447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.195447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.195447 (E_RNA) where: Base-Base interactions energy: -40.087 where: short stacking energy: -23.753 Base-Backbone interact. energy: -1.131 local terms energy: -58.977088 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -0.680 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: 47 Temperature: 1.300000 Total energy: -90.849434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.849434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.849434 (E_RNA) where: Base-Base interactions energy: -34.231 where: short stacking energy: -33.362 Base-Backbone interact. energy: -0.252 local terms energy: -56.366470 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -7.305 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: 47 Temperature: 1.350000 Total energy: -83.898768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.898768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.898768 (E_RNA) where: Base-Base interactions energy: -24.373 where: short stacking energy: -24.373 Base-Backbone interact. energy: 0.081 local terms energy: -59.606947 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -5.540 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: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -277.816633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.816633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.816633 (E_RNA) where: Base-Base interactions energy: -189.930 where: short stacking energy: -77.510 Base-Backbone interact. energy: -0.088 local terms energy: -87.798159 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -23.908 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -255.409512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.409512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.409512 (E_RNA) where: Base-Base interactions energy: -167.820 where: short stacking energy: -83.660 Base-Backbone interact. energy: -0.193 local terms energy: -87.395922 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -24.136 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -241.317822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.317822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.317822 (E_RNA) where: Base-Base interactions energy: -152.858 where: short stacking energy: -79.577 Base-Backbone interact. energy: -0.015 local terms energy: -88.445495 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -13.661 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: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -233.954269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.954269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.954269 (E_RNA) where: Base-Base interactions energy: -154.298 where: short stacking energy: -68.026 Base-Backbone interact. energy: -0.027 local terms energy: -79.629562 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -19.380 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -188.467075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.467075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.467075 (E_RNA) where: Base-Base interactions energy: -117.817 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.048 local terms energy: -70.602407 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -13.042 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: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -166.940970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.940970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.940970 (E_RNA) where: Base-Base interactions energy: -100.961 where: short stacking energy: -42.883 Base-Backbone interact. energy: -0.348 local terms energy: -65.631920 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -3.645 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -102.217553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.217553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.217553 (E_RNA) where: Base-Base interactions energy: -41.969 where: short stacking energy: -34.566 Base-Backbone interact. energy: -0.109 local terms energy: -60.139582 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -91.555119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.555119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.555119 (E_RNA) where: Base-Base interactions energy: -40.762 where: short stacking energy: -29.596 Base-Backbone interact. energy: -0.079 local terms energy: -50.714304 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -6.333 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: 48 Temperature: 1.300000 Total energy: -93.643083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.643083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.643083 (E_RNA) where: Base-Base interactions energy: -40.630 where: short stacking energy: -39.164 Base-Backbone interact. energy: -0.182 local terms energy: -52.830403 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -11.779 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -80.373294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.373294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.373294 (E_RNA) where: Base-Base interactions energy: -37.848 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.276 local terms energy: -42.249056 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -2.272 tors. eta vs tors. theta energy: -3.129 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: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -287.745179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.745179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.745179 (E_RNA) where: Base-Base interactions energy: -195.054 where: short stacking energy: -78.469 Base-Backbone interact. energy: -0.095 local terms energy: -92.595584 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -26.042 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -245.244673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.244673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.244673 (E_RNA) where: Base-Base interactions energy: -157.302 where: short stacking energy: -80.217 Base-Backbone interact. energy: -0.067 local terms energy: -87.875405 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -24.952 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: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -233.859726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.859726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.859726 (E_RNA) where: Base-Base interactions energy: -156.212 where: short stacking energy: -71.757 Base-Backbone interact. energy: -0.007 local terms energy: -77.640539 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -22.681 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: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -205.124420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.124420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.124420 (E_RNA) where: Base-Base interactions energy: -128.897 where: short stacking energy: -56.361 Base-Backbone interact. energy: -0.067 local terms energy: -76.161300 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -12.317 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -207.006583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.006583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.006583 (E_RNA) where: Base-Base interactions energy: -136.609 where: short stacking energy: -61.044 Base-Backbone interact. energy: -0.153 local terms energy: -70.244357 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -18.962 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -150.509262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.509262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.509262 (E_RNA) where: Base-Base interactions energy: -86.512 where: short stacking energy: -54.456 Base-Backbone interact. energy: -0.032 local terms energy: -63.965165 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.436 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -94.918534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.918534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.918534 (E_RNA) where: Base-Base interactions energy: -40.695 where: short stacking energy: -38.427 Base-Backbone interact. energy: -0.010 local terms energy: -54.212963 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -7.762 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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -101.438372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.438372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.438372 (E_RNA) where: Base-Base interactions energy: -44.149 where: short stacking energy: -30.510 Base-Backbone interact. energy: -0.487 local terms energy: -56.802216 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -4.118 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -87.710457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.710457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.710457 (E_RNA) where: Base-Base interactions energy: -30.797 where: short stacking energy: -30.797 Base-Backbone interact. energy: -0.066 local terms energy: -56.847954 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -4.301 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: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -86.339136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.339136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.339136 (E_RNA) where: Base-Base interactions energy: -31.882 where: short stacking energy: -20.853 Base-Backbone interact. energy: -0.160 local terms energy: -54.296957 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: 1.283 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: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -287.503760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.503760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.503760 (E_RNA) where: Base-Base interactions energy: -199.336 where: short stacking energy: -79.942 Base-Backbone interact. energy: -0.087 local terms energy: -88.080458 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -24.038 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -243.334372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.334372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.334372 (E_RNA) where: Base-Base interactions energy: -155.735 where: short stacking energy: -75.388 Base-Backbone interact. energy: -0.006 local terms energy: -87.593680 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -25.055 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: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -235.964754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.964754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.964754 (E_RNA) where: Base-Base interactions energy: -152.417 where: short stacking energy: -68.185 Base-Backbone interact. energy: -0.190 local terms energy: -83.357048 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -216.148932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.148932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.148932 (E_RNA) where: Base-Base interactions energy: -141.795 where: short stacking energy: -63.668 Base-Backbone interact. energy: -0.031 local terms energy: -74.323313 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -206.999040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.999040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.999040 (E_RNA) where: Base-Base interactions energy: -135.922 where: short stacking energy: -57.367 Base-Backbone interact. energy: -0.559 local terms energy: -70.517983 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -15.780 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -171.752915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.752915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.752915 (E_RNA) where: Base-Base interactions energy: -99.548 where: short stacking energy: -52.619 Base-Backbone interact. energy: -0.122 local terms energy: -72.082676 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -6.484 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -15.543 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: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -101.438650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.438650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.438650 (E_RNA) where: Base-Base interactions energy: -43.418 where: short stacking energy: -43.368 Base-Backbone interact. energy: -0.347 local terms energy: -57.672915 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -9.644 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -11.234 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -94.235339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.235339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.235339 (E_RNA) where: Base-Base interactions energy: -36.251 where: short stacking energy: -22.977 Base-Backbone interact. energy: -0.165 local terms energy: -57.819850 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -10.017 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: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -90.327929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.327929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.327929 (E_RNA) where: Base-Base interactions energy: -25.701 where: short stacking energy: -25.153 Base-Backbone interact. energy: 0.339 local terms energy: -64.965614 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -15.498 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: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -78.555506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.555506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.555506 (E_RNA) where: Base-Base interactions energy: -31.732 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.141 local terms energy: -46.682785 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -0.995 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: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -281.485285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.485285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.485285 (E_RNA) where: Base-Base interactions energy: -190.305 where: short stacking energy: -80.159 Base-Backbone interact. energy: -1.098 local terms energy: -90.081590 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -25.533 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -256.406824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.406824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.406824 (E_RNA) where: Base-Base interactions energy: -165.032 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.103 local terms energy: -91.272056 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -16.355 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -241.087982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.087982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.087982 (E_RNA) where: Base-Base interactions energy: -158.872 where: short stacking energy: -72.726 Base-Backbone interact. energy: -0.122 local terms energy: -82.094192 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -23.734 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: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -208.178184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.178184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.178184 (E_RNA) where: Base-Base interactions energy: -130.768 where: short stacking energy: -62.154 Base-Backbone interact. energy: -0.172 local terms energy: -77.238011 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -18.588 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -204.642318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.642318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.642318 (E_RNA) where: Base-Base interactions energy: -128.892 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.114 local terms energy: -75.636033 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -20.124 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: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -168.891823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.891823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.891823 (E_RNA) where: Base-Base interactions energy: -101.373 where: short stacking energy: -44.032 Base-Backbone interact. energy: -0.175 local terms energy: -67.343933 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -12.749 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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -96.081627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.081627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.081627 (E_RNA) where: Base-Base interactions energy: -34.697 where: short stacking energy: -34.136 Base-Backbone interact. energy: -0.128 local terms energy: -61.256521 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -6.334 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -102.680522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.680522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.680522 (E_RNA) where: Base-Base interactions energy: -42.200 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.208 local terms energy: -60.272570 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -7.907 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -86.358186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.358186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.358186 (E_RNA) where: Base-Base interactions energy: -37.358 where: short stacking energy: -32.931 Base-Backbone interact. energy: -0.171 local terms energy: -48.828426 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -2.338 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -79.746957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.746957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.746957 (E_RNA) where: Base-Base interactions energy: -21.030 where: short stacking energy: -20.856 Base-Backbone interact. energy: -0.182 local terms energy: -58.534626 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -2.299 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: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -281.094499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.094499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.094499 (E_RNA) where: Base-Base interactions energy: -193.929 where: short stacking energy: -83.716 Base-Backbone interact. energy: -0.283 local terms energy: -86.882550 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -23.268 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -250.211349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.211349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.211349 (E_RNA) where: Base-Base interactions energy: -165.282 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.003 local terms energy: -84.927031 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -11.524 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -236.193281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.193281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.193281 (E_RNA) where: Base-Base interactions energy: -149.151 where: short stacking energy: -76.427 Base-Backbone interact. energy: -0.659 local terms energy: -86.382683 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -10.431 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: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -214.784957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.784957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.784957 (E_RNA) where: Base-Base interactions energy: -135.690 where: short stacking energy: -60.774 Base-Backbone interact. energy: 0.122 local terms energy: -79.216791 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -7.133 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -205.607768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.607768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.607768 (E_RNA) where: Base-Base interactions energy: -128.508 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.074 local terms energy: -77.026274 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -16.352 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: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -224.083656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.083656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.083656 (E_RNA) where: Base-Base interactions energy: -139.174 where: short stacking energy: -59.190 Base-Backbone interact. energy: -0.010 local terms energy: -84.899862 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -19.922 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -93.409418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.409418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.409418 (E_RNA) where: Base-Base interactions energy: -31.211 where: short stacking energy: -30.644 Base-Backbone interact. energy: 3.537 local terms energy: -65.735225 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -3.972 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -98.671919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.671919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.671919 (E_RNA) where: Base-Base interactions energy: -44.739 where: short stacking energy: -33.382 Base-Backbone interact. energy: -0.213 local terms energy: -53.719616 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -5.500 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: 52 Temperature: 1.300000 Total energy: -96.311372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.311372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.311372 (E_RNA) where: Base-Base interactions energy: -37.276 where: short stacking energy: -28.625 Base-Backbone interact. energy: -0.140 local terms energy: -58.895154 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -6.903 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: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -84.842519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.842519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.842519 (E_RNA) where: Base-Base interactions energy: -31.344 where: short stacking energy: -21.981 Base-Backbone interact. energy: -0.143 local terms energy: -53.355870 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -2.702 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: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -278.905788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.905788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.905788 (E_RNA) where: Base-Base interactions energy: -185.949 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.001 local terms energy: -92.956352 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -22.809 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: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -252.692628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.692628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.692628 (E_RNA) where: Base-Base interactions energy: -168.971 where: short stacking energy: -84.277 Base-Backbone interact. energy: -0.088 local terms energy: -83.633090 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -21.775 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -230.050864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.050864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.050864 (E_RNA) where: Base-Base interactions energy: -145.133 where: short stacking energy: -72.950 Base-Backbone interact. energy: -0.052 local terms energy: -84.866359 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -15.549 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -214.503177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.503177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.503177 (E_RNA) where: Base-Base interactions energy: -143.578 where: short stacking energy: -61.784 Base-Backbone interact. energy: -0.010 local terms energy: -70.914400 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.071 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -216.144547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.144547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.144547 (E_RNA) where: Base-Base interactions energy: -142.291 where: short stacking energy: -63.253 Base-Backbone interact. energy: -0.001 local terms energy: -73.852848 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -14.208 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: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -194.011647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.011647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.011647 (E_RNA) where: Base-Base interactions energy: -128.165 where: short stacking energy: -57.426 Base-Backbone interact. energy: 0.720 local terms energy: -66.566772 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -15.649 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: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -106.193952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.193952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.193952 (E_RNA) where: Base-Base interactions energy: -49.774 where: short stacking energy: -32.301 Base-Backbone interact. energy: 1.785 local terms energy: -58.204916 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -4.806 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: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -103.523309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.523309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.523309 (E_RNA) where: Base-Base interactions energy: -49.960 where: short stacking energy: -29.456 Base-Backbone interact. energy: 0.268 local terms energy: -53.831918 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -7.497 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: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -86.583742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.583742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.583742 (E_RNA) where: Base-Base interactions energy: -32.565 where: short stacking energy: -23.850 Base-Backbone interact. energy: -0.338 local terms energy: -53.680240 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -2.457 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -82.317872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.317872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.317872 (E_RNA) where: Base-Base interactions energy: -28.914 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.889 local terms energy: -52.515014 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -4.447 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -278.511009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.511009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.511009 (E_RNA) where: Base-Base interactions energy: -190.236 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.005 local terms energy: -88.270695 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -22.956 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -248.198781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.198781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.198781 (E_RNA) where: Base-Base interactions energy: -166.882 where: short stacking energy: -65.095 Base-Backbone interact. energy: -0.198 local terms energy: -81.118655 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -22.640 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -244.970988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.970988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.970988 (E_RNA) where: Base-Base interactions energy: -161.328 where: short stacking energy: -78.380 Base-Backbone interact. energy: -0.060 local terms energy: -83.583163 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -21.762 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: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -207.205645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.205645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.205645 (E_RNA) where: Base-Base interactions energy: -130.086 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.075 local terms energy: -77.044744 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -19.076 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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -213.039701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.039701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.039701 (E_RNA) where: Base-Base interactions energy: -126.137 where: short stacking energy: -53.584 Base-Backbone interact. energy: -0.279 local terms energy: -86.624018 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -19.959 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -210.979897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.979897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.979897 (E_RNA) where: Base-Base interactions energy: -132.650 where: short stacking energy: -59.372 Base-Backbone interact. energy: -0.046 local terms energy: -78.283922 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -16.387 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -104.038112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.038112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.038112 (E_RNA) where: Base-Base interactions energy: -40.575 where: short stacking energy: -20.141 Base-Backbone interact. energy: -0.086 local terms energy: -63.377588 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -5.157 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: 54 Temperature: 1.250000 Total energy: -95.536438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.536438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.536438 (E_RNA) where: Base-Base interactions energy: -46.839 where: short stacking energy: -34.836 Base-Backbone interact. energy: -0.103 local terms energy: -48.593994 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -7.437 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -92.035393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.035393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.035393 (E_RNA) where: Base-Base interactions energy: -35.994 where: short stacking energy: -27.462 Base-Backbone interact. energy: -0.259 local terms energy: -55.782434 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -0.470 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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -92.541132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.541132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.541132 (E_RNA) where: Base-Base interactions energy: -31.245 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.441 local terms energy: -60.854935 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -2.001 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: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -282.809003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.809003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.809003 (E_RNA) where: Base-Base interactions energy: -199.985 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.230 local terms energy: -82.594113 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -235.581429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.581429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.581429 (E_RNA) where: Base-Base interactions energy: -149.733 where: short stacking energy: -58.995 Base-Backbone interact. energy: -1.332 local terms energy: -84.516622 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -16.339 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -223.728999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.728999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.728999 (E_RNA) where: Base-Base interactions energy: -150.670 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.081 local terms energy: -72.977288 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -16.885 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: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -222.918897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.918897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.918897 (E_RNA) where: Base-Base interactions energy: -144.857 where: short stacking energy: -62.341 Base-Backbone interact. energy: -0.214 local terms energy: -77.847935 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -19.359 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -164.707103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.707103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.707103 (E_RNA) where: Base-Base interactions energy: -100.408 where: short stacking energy: -52.332 Base-Backbone interact. energy: 0.223 local terms energy: -64.522486 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -11.018 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -190.885137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.885137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.885137 (E_RNA) where: Base-Base interactions energy: -127.269 where: short stacking energy: -57.169 Base-Backbone interact. energy: -0.032 local terms energy: -63.584383 where: bonds (distance) C4'-P energy: -9.103 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -13.969 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -95.263040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.263040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.263040 (E_RNA) where: Base-Base interactions energy: -39.223 where: short stacking energy: -32.257 Base-Backbone interact. energy: -0.245 local terms energy: -55.795443 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -9.881 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: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -97.109231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.109231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.109231 (E_RNA) where: Base-Base interactions energy: -40.267 where: short stacking energy: -38.698 Base-Backbone interact. energy: -0.250 local terms energy: -56.591724 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -2.555 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -103.312201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.312201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.312201 (E_RNA) where: Base-Base interactions energy: -45.794 where: short stacking energy: -33.717 Base-Backbone interact. energy: -0.085 local terms energy: -57.433145 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -6.178 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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -87.412280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.412280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.412280 (E_RNA) where: Base-Base interactions energy: -32.986 where: short stacking energy: -32.457 Base-Backbone interact. energy: 1.002 local terms energy: -55.427797 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -8.166 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: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -284.004680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.004680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.004680 (E_RNA) where: Base-Base interactions energy: -190.299 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.007 local terms energy: -93.698954 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -27.035 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: 56 Temperature: 0.950000 Total energy: -248.414817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.414817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.414817 (E_RNA) where: Base-Base interactions energy: -176.388 where: short stacking energy: -70.170 Base-Backbone interact. energy: -0.074 local terms energy: -71.953424 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -9.543 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -238.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.815437 (E_RNA) where: Base-Base interactions energy: -166.137 where: short stacking energy: -72.710 Base-Backbone interact. energy: -0.143 local terms energy: -72.535755 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -10.463 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -233.642076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.642076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.642076 (E_RNA) where: Base-Base interactions energy: -153.105 where: short stacking energy: -72.508 Base-Backbone interact. energy: -1.162 local terms energy: -79.374484 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -13.453 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -187.672286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.672286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.672286 (E_RNA) where: Base-Base interactions energy: -119.238 where: short stacking energy: -55.473 Base-Backbone interact. energy: -0.016 local terms energy: -68.418697 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -18.145 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -186.615094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.615094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.615094 (E_RNA) where: Base-Base interactions energy: -119.029 where: short stacking energy: -49.060 Base-Backbone interact. energy: -0.133 local terms energy: -67.452671 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -8.989 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: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -107.716557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.716557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.716557 (E_RNA) where: Base-Base interactions energy: -39.768 where: short stacking energy: -37.056 Base-Backbone interact. energy: -1.462 local terms energy: -66.486704 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -9.958 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -93.919906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.919906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.919906 (E_RNA) where: Base-Base interactions energy: -36.440 where: short stacking energy: -35.887 Base-Backbone interact. energy: -1.036 local terms energy: -56.444013 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -5.283 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -89.720844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.720844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.720844 (E_RNA) where: Base-Base interactions energy: -32.923 where: short stacking energy: -27.472 Base-Backbone interact. energy: -0.363 local terms energy: -56.434937 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -3.990 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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -79.739175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.739175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.739175 (E_RNA) where: Base-Base interactions energy: -22.528 where: short stacking energy: -20.666 Base-Backbone interact. energy: -0.091 local terms energy: -57.120315 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -3.490 tors. eta vs tors. theta energy: -1.123 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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -284.507570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.507570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.507570 (E_RNA) where: Base-Base interactions energy: -190.754 where: short stacking energy: -81.568 Base-Backbone interact. energy: -0.001 local terms energy: -93.752707 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -25.438 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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -258.176119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.176119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.176119 (E_RNA) where: Base-Base interactions energy: -167.558 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.007 local terms energy: -90.610904 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -241.956408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.956408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.956408 (E_RNA) where: Base-Base interactions energy: -156.351 where: short stacking energy: -80.430 Base-Backbone interact. energy: -0.069 local terms energy: -85.536303 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -24.532 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -238.323057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.323057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.323057 (E_RNA) where: Base-Base interactions energy: -156.206 where: short stacking energy: -79.467 Base-Backbone interact. energy: -0.004 local terms energy: -82.113119 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -22.641 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -181.137814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.137814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.137814 (E_RNA) where: Base-Base interactions energy: -108.053 where: short stacking energy: -52.020 Base-Backbone interact. energy: -0.401 local terms energy: -72.684523 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -9.356 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -205.621759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.621759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.621759 (E_RNA) where: Base-Base interactions energy: -137.381 where: short stacking energy: -66.714 Base-Backbone interact. energy: -0.131 local terms energy: -68.110264 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -14.610 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -91.711085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.711085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.711085 (E_RNA) where: Base-Base interactions energy: -38.860 where: short stacking energy: -38.860 Base-Backbone interact. energy: -0.107 local terms energy: -52.744484 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -10.658 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -2.886 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: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -96.280824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.280824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.280824 (E_RNA) where: Base-Base interactions energy: -36.924 where: short stacking energy: -34.894 Base-Backbone interact. energy: -0.185 local terms energy: -59.171122 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -4.818 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -89.138428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.138428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.138428 (E_RNA) where: Base-Base interactions energy: -39.352 where: short stacking energy: -23.437 Base-Backbone interact. energy: -0.130 local terms energy: -49.656086 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -1.951 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -85.673902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.673902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.673902 (E_RNA) where: Base-Base interactions energy: -27.886 where: short stacking energy: -27.886 Base-Backbone interact. energy: 0.012 local terms energy: -57.799620 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -4.790 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: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -286.134384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.134384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.134384 (E_RNA) where: Base-Base interactions energy: -197.677 where: short stacking energy: -78.295 Base-Backbone interact. energy: -0.232 local terms energy: -88.225332 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -24.412 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: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -255.776601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.776601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.776601 (E_RNA) where: Base-Base interactions energy: -157.403 where: short stacking energy: -77.715 Base-Backbone interact. energy: -0.032 local terms energy: -98.341478 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -25.314 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -239.613656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.613656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.613656 (E_RNA) where: Base-Base interactions energy: -147.220 where: short stacking energy: -69.026 Base-Backbone interact. energy: -0.156 local terms energy: -92.237299 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -22.464 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -232.362540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.362540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.362540 (E_RNA) where: Base-Base interactions energy: -148.139 where: short stacking energy: -76.829 Base-Backbone interact. energy: -0.176 local terms energy: -84.047174 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -21.119 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -208.044390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.044390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.044390 (E_RNA) where: Base-Base interactions energy: -130.597 where: short stacking energy: -60.799 Base-Backbone interact. energy: -0.048 local terms energy: -77.398710 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -17.698 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -201.911472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.911472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.911472 (E_RNA) where: Base-Base interactions energy: -134.744 where: short stacking energy: -61.767 Base-Backbone interact. energy: -0.013 local terms energy: -67.154369 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -17.309 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: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -113.577057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.577057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.577057 (E_RNA) where: Base-Base interactions energy: -49.191 where: short stacking energy: -32.191 Base-Backbone interact. energy: -0.230 local terms energy: -64.156563 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -12.345 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: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -93.638825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.638825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.638825 (E_RNA) where: Base-Base interactions energy: -33.912 where: short stacking energy: -33.110 Base-Backbone interact. energy: -0.040 local terms energy: -59.687127 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -9.299 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: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -93.263657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.263657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.263657 (E_RNA) where: Base-Base interactions energy: -33.401 where: short stacking energy: -33.401 Base-Backbone interact. energy: -0.163 local terms energy: -59.699683 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -8.975 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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -85.828753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.828753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.828753 (E_RNA) where: Base-Base interactions energy: -37.572 where: short stacking energy: -22.556 Base-Backbone interact. energy: -0.048 local terms energy: -48.208187 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -6.316 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: 0.648 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: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -282.615250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.615250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.615250 (E_RNA) where: Base-Base interactions energy: -186.612 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.003 local terms energy: -96.000978 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -24.698 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -246.390158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.390158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.390158 (E_RNA) where: Base-Base interactions energy: -157.322 where: short stacking energy: -72.483 Base-Backbone interact. energy: -0.014 local terms energy: -89.054531 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -19.917 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -244.631522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.631522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.631522 (E_RNA) where: Base-Base interactions energy: -159.583 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.015 local terms energy: -85.033781 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -24.885 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -235.367457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.367457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.367457 (E_RNA) where: Base-Base interactions energy: -143.925 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.056 local terms energy: -91.385973 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -25.054 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: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -207.182980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.182980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.182980 (E_RNA) where: Base-Base interactions energy: -135.844 where: short stacking energy: -57.732 Base-Backbone interact. energy: -0.108 local terms energy: -71.231202 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -15.587 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -207.757971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.757971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.757971 (E_RNA) where: Base-Base interactions energy: -127.728 where: short stacking energy: -55.759 Base-Backbone interact. energy: -0.891 local terms energy: -79.138738 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -14.904 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -102.896715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.896715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.896715 (E_RNA) where: Base-Base interactions energy: -42.675 where: short stacking energy: -33.554 Base-Backbone interact. energy: -0.524 local terms energy: -59.697710 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -97.464942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.464942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.464942 (E_RNA) where: Base-Base interactions energy: -39.659 where: short stacking energy: -39.659 Base-Backbone interact. energy: -0.122 local terms energy: -57.684436 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -7.228 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: 59 Temperature: 1.300000 Total energy: -81.248566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.248566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.248566 (E_RNA) where: Base-Base interactions energy: -27.254 where: short stacking energy: -26.558 Base-Backbone interact. energy: -0.099 local terms energy: -53.896269 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -0.489 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: 59 Temperature: 1.350000 Total energy: -100.230197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.230197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.230197 (E_RNA) where: Base-Base interactions energy: -50.644 where: short stacking energy: -32.591 Base-Backbone interact. energy: -0.182 local terms energy: -49.404591 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: 0.754 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: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -278.482089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.482089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.482089 (E_RNA) where: Base-Base interactions energy: -195.495 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.170 local terms energy: -82.816595 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -241.761206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.761206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.761206 (E_RNA) where: Base-Base interactions energy: -157.092 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.010 local terms energy: -84.659239 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -19.636 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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -244.368487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.368487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.368487 (E_RNA) where: Base-Base interactions energy: -153.714 where: short stacking energy: -78.807 Base-Backbone interact. energy: -0.070 local terms energy: -90.584015 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -26.351 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -223.161650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.161650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.161650 (E_RNA) where: Base-Base interactions energy: -140.773 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.059 local terms energy: -82.329195 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -13.494 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -237.689489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.689489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.689489 (E_RNA) where: Base-Base interactions energy: -158.790 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.038 local terms energy: -78.861092 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -19.896 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -206.629683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.629683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.629683 (E_RNA) where: Base-Base interactions energy: -142.095 where: short stacking energy: -67.107 Base-Backbone interact. energy: -0.366 local terms energy: -64.168982 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -13.777 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -96.214842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.214842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.214842 (E_RNA) where: Base-Base interactions energy: -39.957 where: short stacking energy: -23.676 Base-Backbone interact. energy: -1.000 local terms energy: -55.257092 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: 1.049 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -131.943501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.943501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.943501 (E_RNA) where: Base-Base interactions energy: -71.572 where: short stacking energy: -43.650 Base-Backbone interact. energy: -0.126 local terms energy: -60.245888 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -9.044 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -108.973668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.973668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.973668 (E_RNA) where: Base-Base interactions energy: -52.135 where: short stacking energy: -20.536 Base-Backbone interact. energy: -0.452 local terms energy: -56.386047 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -0.318 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -90.868487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.868487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.868487 (E_RNA) where: Base-Base interactions energy: -31.714 where: short stacking energy: -31.814 Base-Backbone interact. energy: 0.750 local terms energy: -59.904261 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -6.413 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: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -284.385542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.385542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.385542 (E_RNA) where: Base-Base interactions energy: -193.795 where: short stacking energy: -80.704 Base-Backbone interact. energy: -0.218 local terms energy: -90.372435 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -24.316 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: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -259.526275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.526275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.526275 (E_RNA) where: Base-Base interactions energy: -170.837 where: short stacking energy: -74.730 Base-Backbone interact. energy: -0.074 local terms energy: -88.615366 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -25.133 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: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -244.403214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.403214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.403214 (E_RNA) where: Base-Base interactions energy: -154.257 where: short stacking energy: -67.420 Base-Backbone interact. energy: -0.114 local terms energy: -90.033065 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -22.764 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -247.690899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.690899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.690899 (E_RNA) where: Base-Base interactions energy: -163.363 where: short stacking energy: -80.696 Base-Backbone interact. energy: -0.073 local terms energy: -84.254629 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -25.739 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: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -212.475168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.475168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.475168 (E_RNA) where: Base-Base interactions energy: -135.725 where: short stacking energy: -49.703 Base-Backbone interact. energy: 0.224 local terms energy: -76.973560 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -16.333 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -224.947616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.947616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.947616 (E_RNA) where: Base-Base interactions energy: -148.499 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.181 local terms energy: -76.268376 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -19.626 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -101.200757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.200757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.200757 (E_RNA) where: Base-Base interactions energy: -50.811 where: short stacking energy: -33.959 Base-Backbone interact. energy: -0.161 local terms energy: -50.227976 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -10.714 flat angles P-C4'-P energy: -1.107 tors. eta vs tors. theta energy: -4.134 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -124.334373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.334373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.334373 (E_RNA) where: Base-Base interactions energy: -62.886 where: short stacking energy: -30.741 Base-Backbone interact. energy: -0.124 local terms energy: -61.324383 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -3.976 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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -89.611850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.611850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.611850 (E_RNA) where: Base-Base interactions energy: -26.853 where: short stacking energy: -26.193 Base-Backbone interact. energy: -0.085 local terms energy: -62.673770 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -6.130 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: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -76.902049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.902049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.902049 (E_RNA) where: Base-Base interactions energy: -26.790 where: short stacking energy: -24.066 Base-Backbone interact. energy: -0.211 local terms energy: -49.901483 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: 1.419 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: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -262.296353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.296353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.296353 (E_RNA) where: Base-Base interactions energy: -176.040 where: short stacking energy: -76.663 Base-Backbone interact. energy: -0.082 local terms energy: -86.174575 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -281.482240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.482240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.482240 (E_RNA) where: Base-Base interactions energy: -190.846 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.001 local terms energy: -90.635498 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -27.201 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -237.253801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.253801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.253801 (E_RNA) where: Base-Base interactions energy: -152.119 where: short stacking energy: -63.672 Base-Backbone interact. energy: -0.247 local terms energy: -84.887731 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -19.816 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: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -235.697276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.697276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.697276 (E_RNA) where: Base-Base interactions energy: -151.179 where: short stacking energy: -79.315 Base-Backbone interact. energy: -0.000 local terms energy: -84.518297 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -12.836 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -239.510576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.510576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.510576 (E_RNA) where: Base-Base interactions energy: -166.777 where: short stacking energy: -62.953 Base-Backbone interact. energy: -0.175 local terms energy: -72.558581 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -17.646 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -206.478178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.478178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.478178 (E_RNA) where: Base-Base interactions energy: -146.729 where: short stacking energy: -46.743 Base-Backbone interact. energy: -0.384 local terms energy: -59.365762 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -10.484 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -10.801 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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -115.090446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.090446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.090446 (E_RNA) where: Base-Base interactions energy: -69.916 where: short stacking energy: -22.034 Base-Backbone interact. energy: -0.689 local terms energy: -44.485936 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -9.441 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -106.814791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.814791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.814791 (E_RNA) where: Base-Base interactions energy: -53.726 where: short stacking energy: -18.662 Base-Backbone interact. energy: -0.629 local terms energy: -52.459740 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -2.416 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -119.696396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.696396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.696396 (E_RNA) where: Base-Base interactions energy: -73.855 where: short stacking energy: -35.865 Base-Backbone interact. energy: -0.773 local terms energy: -45.068224 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -4.330 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -2.369 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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -103.723178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.723178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.723178 (E_RNA) where: Base-Base interactions energy: -47.816 where: short stacking energy: -22.627 Base-Backbone interact. energy: -0.119 local terms energy: -55.788090 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -2.824 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -260.619568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.619568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.619568 (E_RNA) where: Base-Base interactions energy: -168.939 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.005 local terms energy: -91.675012 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -22.716 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: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -276.910187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.910187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.910187 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -81.493 Base-Backbone interact. energy: -0.627 local terms energy: -80.749118 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -26.877 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: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -250.080598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.080598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.080598 (E_RNA) where: Base-Base interactions energy: -159.316 where: short stacking energy: -79.412 Base-Backbone interact. energy: -0.007 local terms energy: -90.757281 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -25.116 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -252.134207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.134207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.134207 (E_RNA) where: Base-Base interactions energy: -175.004 where: short stacking energy: -67.655 Base-Backbone interact. energy: -0.004 local terms energy: -77.126799 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -7.366 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -233.207468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.207468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.207468 (E_RNA) where: Base-Base interactions energy: -155.788 where: short stacking energy: -68.069 Base-Backbone interact. energy: -0.092 local terms energy: -77.327406 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -18.416 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -226.790814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.790814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.790814 (E_RNA) where: Base-Base interactions energy: -155.418 where: short stacking energy: -63.586 Base-Backbone interact. energy: -0.294 local terms energy: -71.078978 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -16.449 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -121.635571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.635571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.635571 (E_RNA) where: Base-Base interactions energy: -72.457 where: short stacking energy: -36.160 Base-Backbone interact. energy: 0.892 local terms energy: -50.069870 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -3.121 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: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -147.583260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.583260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.583260 (E_RNA) where: Base-Base interactions energy: -81.548 where: short stacking energy: -40.154 Base-Backbone interact. energy: -0.810 local terms energy: -65.224887 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -8.024 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: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -90.801082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.801082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.801082 (E_RNA) where: Base-Base interactions energy: -28.199 where: short stacking energy: -24.763 Base-Backbone interact. energy: -1.302 local terms energy: -61.300212 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -4.326 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -91.981853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.981853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.981853 (E_RNA) where: Base-Base interactions energy: -43.732 where: short stacking energy: -23.029 Base-Backbone interact. energy: -0.057 local terms energy: -48.193009 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: 2.438 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: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -280.361177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.361177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.361177 (E_RNA) where: Base-Base interactions energy: -187.881 where: short stacking energy: -80.281 Base-Backbone interact. energy: 0.337 local terms energy: -92.817381 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -257.895267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.895267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.895267 (E_RNA) where: Base-Base interactions energy: -176.205 where: short stacking energy: -66.914 Base-Backbone interact. energy: 0.089 local terms energy: -81.779005 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -10.864 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -256.538956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.538956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.538956 (E_RNA) where: Base-Base interactions energy: -182.330 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.072 local terms energy: -74.137228 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -17.005 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -247.992607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.992607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.992607 (E_RNA) where: Base-Base interactions energy: -164.619 where: short stacking energy: -70.797 Base-Backbone interact. energy: -0.003 local terms energy: -83.370541 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -22.449 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: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -212.422921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.422921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.422921 (E_RNA) where: Base-Base interactions energy: -132.755 where: short stacking energy: -70.843 Base-Backbone interact. energy: -0.180 local terms energy: -79.488062 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -21.227 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -208.986402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.986402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.986402 (E_RNA) where: Base-Base interactions energy: -134.456 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.145 local terms energy: -74.384768 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -14.876 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: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -161.811423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.811423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.811423 (E_RNA) where: Base-Base interactions energy: -90.217 where: short stacking energy: -44.457 Base-Backbone interact. energy: -0.056 local terms energy: -71.537555 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -11.927 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -94.970487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.970487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.970487 (E_RNA) where: Base-Base interactions energy: -40.678 where: short stacking energy: -29.638 Base-Backbone interact. energy: -0.255 local terms energy: -54.037707 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -0.654 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -88.563169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.563169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.563169 (E_RNA) where: Base-Base interactions energy: -28.803 where: short stacking energy: -25.664 Base-Backbone interact. energy: -0.226 local terms energy: -59.533983 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -0.133 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -80.040513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.040513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.040513 (E_RNA) where: Base-Base interactions energy: -29.993 where: short stacking energy: -18.772 Base-Backbone interact. energy: -0.159 local terms energy: -49.888652 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -4.693 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: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -281.357031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.357031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.357031 (E_RNA) where: Base-Base interactions energy: -191.622 where: short stacking energy: -79.180 Base-Backbone interact. energy: 0.453 local terms energy: -90.187719 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -24.194 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -283.086583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.086583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.086583 (E_RNA) where: Base-Base interactions energy: -196.259 where: short stacking energy: -78.154 Base-Backbone interact. energy: -0.061 local terms energy: -86.766221 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -21.987 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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -237.991424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.991424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.991424 (E_RNA) where: Base-Base interactions energy: -153.570 where: short stacking energy: -74.885 Base-Backbone interact. energy: -0.033 local terms energy: -84.388739 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -11.929 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -237.841060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.841060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.841060 (E_RNA) where: Base-Base interactions energy: -158.806 where: short stacking energy: -73.531 Base-Backbone interact. energy: -0.086 local terms energy: -78.949225 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -24.331 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -197.061758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.061758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.061758 (E_RNA) where: Base-Base interactions energy: -124.127 where: short stacking energy: -46.200 Base-Backbone interact. energy: -0.417 local terms energy: -72.517495 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -11.132 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: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -225.981538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.981538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.981538 (E_RNA) where: Base-Base interactions energy: -153.993 where: short stacking energy: -64.062 Base-Backbone interact. energy: -0.122 local terms energy: -71.867034 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -16.065 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -155.242489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.242489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.242489 (E_RNA) where: Base-Base interactions energy: -81.746 where: short stacking energy: -36.487 Base-Backbone interact. energy: -1.177 local terms energy: -72.318799 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -9.141 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: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -94.579185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.579185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.579185 (E_RNA) where: Base-Base interactions energy: -40.856 where: short stacking energy: -33.392 Base-Backbone interact. energy: 0.507 local terms energy: -54.229584 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -4.816 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: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -112.822931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.822931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.822931 (E_RNA) where: Base-Base interactions energy: -53.009 where: short stacking energy: -26.216 Base-Backbone interact. energy: -0.304 local terms energy: -59.510100 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -10.275 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: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -90.825132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.825132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.825132 (E_RNA) where: Base-Base interactions energy: -40.025 where: short stacking energy: -25.811 Base-Backbone interact. energy: -0.279 local terms energy: -50.520429 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -5.244 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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -288.021213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.021213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.021213 (E_RNA) where: Base-Base interactions energy: -203.165 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.100 local terms energy: -84.756312 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -24.537 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: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -286.167446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.167446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.167446 (E_RNA) where: Base-Base interactions energy: -192.277 where: short stacking energy: -78.908 Base-Backbone interact. energy: -0.939 local terms energy: -92.951685 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -256.043970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.043970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.043970 (E_RNA) where: Base-Base interactions energy: -170.683 where: short stacking energy: -76.965 Base-Backbone interact. energy: -0.012 local terms energy: -85.349032 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -24.361 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: 66 Temperature: 1.050000 Total energy: -236.401897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.401897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.401897 (E_RNA) where: Base-Base interactions energy: -155.517 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.032 local terms energy: -80.852654 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -9.759 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -204.187426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.187426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.187426 (E_RNA) where: Base-Base interactions energy: -138.486 where: short stacking energy: -55.670 Base-Backbone interact. energy: -0.128 local terms energy: -65.573036 where: bonds (distance) C4'-P energy: -8.646 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -15.874 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: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -195.790987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.790987 (E_RNA) where: Base-Base interactions energy: -121.368 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.067 local terms energy: -74.355855 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -10.981 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -167.388286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.388286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.388286 (E_RNA) where: Base-Base interactions energy: -101.271 where: short stacking energy: -45.196 Base-Backbone interact. energy: 0.149 local terms energy: -66.266083 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -6.831 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: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -96.789403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.789403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.789403 (E_RNA) where: Base-Base interactions energy: -50.605 where: short stacking energy: -30.223 Base-Backbone interact. energy: 2.400 local terms energy: -48.584128 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -3.018 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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -97.036158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.036158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.036158 (E_RNA) where: Base-Base interactions energy: -48.403 where: short stacking energy: -35.094 Base-Backbone interact. energy: -0.037 local terms energy: -48.595666 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -4.854 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -95.369966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.369966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.369966 (E_RNA) where: Base-Base interactions energy: -44.794 where: short stacking energy: -29.775 Base-Backbone interact. energy: 0.915 local terms energy: -51.490925 where: bonds (distance) C4'-P energy: -8.899 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -10.415 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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -286.104475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.104475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.104475 (E_RNA) where: Base-Base interactions energy: -201.107 where: short stacking energy: -81.138 Base-Backbone interact. energy: -0.006 local terms energy: -84.991205 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -22.636 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -256.956305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.956305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.956305 (E_RNA) where: Base-Base interactions energy: -162.193 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.088 local terms energy: -94.675406 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -27.113 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: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -261.104996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.104996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.104996 (E_RNA) where: Base-Base interactions energy: -177.686 where: short stacking energy: -71.491 Base-Backbone interact. energy: -0.008 local terms energy: -83.411270 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -24.694 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -228.535161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.535161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.535161 (E_RNA) where: Base-Base interactions energy: -150.007 where: short stacking energy: -62.370 Base-Backbone interact. energy: 0.267 local terms energy: -78.795331 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -21.471 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -206.578835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.578835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.578835 (E_RNA) where: Base-Base interactions energy: -129.226 where: short stacking energy: -56.228 Base-Backbone interact. energy: 0.479 local terms energy: -77.832310 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -18.603 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -175.777410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.777410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.777410 (E_RNA) where: Base-Base interactions energy: -115.656 where: short stacking energy: -47.123 Base-Backbone interact. energy: -0.354 local terms energy: -59.767244 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -10.701 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: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -169.921013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.921013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.921013 (E_RNA) where: Base-Base interactions energy: -99.608 where: short stacking energy: -42.620 Base-Backbone interact. energy: -0.153 local terms energy: -70.159728 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -16.451 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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -96.127926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.127926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.127926 (E_RNA) where: Base-Base interactions energy: -38.932 where: short stacking energy: -23.425 Base-Backbone interact. energy: -0.137 local terms energy: -57.059217 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -3.095 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -96.602198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.602198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.602198 (E_RNA) where: Base-Base interactions energy: -42.498 where: short stacking energy: -28.136 Base-Backbone interact. energy: -0.139 local terms energy: -53.964979 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -5.767 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -79.072606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.072606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.072606 (E_RNA) where: Base-Base interactions energy: -28.322 where: short stacking energy: -24.596 Base-Backbone interact. energy: -0.618 local terms energy: -50.132637 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -4.631 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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -282.415049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.415049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.415049 (E_RNA) where: Base-Base interactions energy: -195.548 where: short stacking energy: -79.548 Base-Backbone interact. energy: -0.009 local terms energy: -86.858891 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -23.175 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -253.154020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.154020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.154020 (E_RNA) where: Base-Base interactions energy: -163.895 where: short stacking energy: -80.272 Base-Backbone interact. energy: -0.039 local terms energy: -89.219266 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -23.735 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -234.967036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.967036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.967036 (E_RNA) where: Base-Base interactions energy: -149.004 where: short stacking energy: -68.010 Base-Backbone interact. energy: 0.083 local terms energy: -86.045520 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -18.967 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: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -269.472506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.472506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.472506 (E_RNA) where: Base-Base interactions energy: -184.380 where: short stacking energy: -77.295 Base-Backbone interact. energy: -0.001 local terms energy: -85.092095 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -21.630 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -229.736421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.736421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.736421 (E_RNA) where: Base-Base interactions energy: -159.383 where: short stacking energy: -67.596 Base-Backbone interact. energy: -0.327 local terms energy: -70.026386 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -17.810 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: 68 Temperature: 1.150000 Total energy: -176.045989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.045989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.045989 (E_RNA) where: Base-Base interactions energy: -104.349 where: short stacking energy: -46.593 Base-Backbone interact. energy: 0.051 local terms energy: -71.747893 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -9.766 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -105.102414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.102414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.102414 (E_RNA) where: Base-Base interactions energy: -43.977 where: short stacking energy: -32.055 Base-Backbone interact. energy: -0.158 local terms energy: -60.967598 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -3.023 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -141.439190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.439190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.439190 (E_RNA) where: Base-Base interactions energy: -83.559 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.287 local terms energy: -57.593294 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -5.371 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: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -90.465241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.465241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.465241 (E_RNA) where: Base-Base interactions energy: -37.160 where: short stacking energy: -24.694 Base-Backbone interact. energy: -0.179 local terms energy: -53.126778 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: 0.398 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -83.651156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.651156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.651156 (E_RNA) where: Base-Base interactions energy: -39.370 where: short stacking energy: -18.535 Base-Backbone interact. energy: -1.234 local terms energy: -43.047024 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -2.221 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -283.098524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.098524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.098524 (E_RNA) where: Base-Base interactions energy: -195.203 where: short stacking energy: -81.504 Base-Backbone interact. energy: -0.072 local terms energy: -87.823938 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -23.292 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -250.052346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.052346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.052346 (E_RNA) where: Base-Base interactions energy: -163.502 where: short stacking energy: -66.394 Base-Backbone interact. energy: -0.127 local terms energy: -86.422738 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -8.718 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: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -235.134968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.134968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.134968 (E_RNA) where: Base-Base interactions energy: -161.634 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.497 local terms energy: -73.003787 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -17.214 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: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -269.101805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.101805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.101805 (E_RNA) where: Base-Base interactions energy: -183.423 where: short stacking energy: -77.686 Base-Backbone interact. energy: -0.100 local terms energy: -85.578935 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -25.089 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -237.048382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.048382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.048382 (E_RNA) where: Base-Base interactions energy: -159.070 where: short stacking energy: -64.435 Base-Backbone interact. energy: -0.574 local terms energy: -77.404637 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -5.223 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -183.755969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.755969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.755969 (E_RNA) where: Base-Base interactions energy: -110.988 where: short stacking energy: -47.676 Base-Backbone interact. energy: -0.227 local terms energy: -72.540919 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -12.730 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -100.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.909304 (E_RNA) where: Base-Base interactions energy: -44.956 where: short stacking energy: -29.543 Base-Backbone interact. energy: 0.789 local terms energy: -56.742485 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -4.486 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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -104.370366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.370366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.370366 (E_RNA) where: Base-Base interactions energy: -38.839 where: short stacking energy: -36.820 Base-Backbone interact. energy: -0.428 local terms energy: -65.103565 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -4.753 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -102.442282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.442282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.442282 (E_RNA) where: Base-Base interactions energy: -55.155 where: short stacking energy: -28.002 Base-Backbone interact. energy: -0.503 local terms energy: -46.784322 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -5.649 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -88.527289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.527289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.527289 (E_RNA) where: Base-Base interactions energy: -34.958 where: short stacking energy: -17.376 Base-Backbone interact. energy: 0.853 local terms energy: -54.422290 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -12.886 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -285.627095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.627095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.627095 (E_RNA) where: Base-Base interactions energy: -195.368 where: short stacking energy: -81.514 Base-Backbone interact. energy: -0.000 local terms energy: -90.258834 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -250.911209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.911209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.911209 (E_RNA) where: Base-Base interactions energy: -164.890 where: short stacking energy: -74.651 Base-Backbone interact. energy: -0.038 local terms energy: -85.982892 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -23.514 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -266.280040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.280040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.280040 (E_RNA) where: Base-Base interactions energy: -184.574 where: short stacking energy: -75.326 Base-Backbone interact. energy: -0.005 local terms energy: -81.701304 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -25.875 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -232.834835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.834835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.834835 (E_RNA) where: Base-Base interactions energy: -154.892 where: short stacking energy: -71.597 Base-Backbone interact. energy: -0.077 local terms energy: -77.866218 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -19.413 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: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -247.612028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.612028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.612028 (E_RNA) where: Base-Base interactions energy: -163.753 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.185 local terms energy: -83.673946 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -17.388 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -177.757013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.757013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.757013 (E_RNA) where: Base-Base interactions energy: -117.135 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.211 local terms energy: -60.410558 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -13.459 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -89.590553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.590553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.590553 (E_RNA) where: Base-Base interactions energy: -34.207 where: short stacking energy: -29.881 Base-Backbone interact. energy: 0.209 local terms energy: -55.591905 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -10.579 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: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -111.772402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.772402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.772402 (E_RNA) where: Base-Base interactions energy: -52.108 where: short stacking energy: -34.982 Base-Backbone interact. energy: -0.818 local terms energy: -58.845491 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -7.706 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -93.285480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.285480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.285480 (E_RNA) where: Base-Base interactions energy: -34.114 where: short stacking energy: -21.549 Base-Backbone interact. energy: -0.690 local terms energy: -58.482238 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -4.313 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -81.553450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.553450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.553450 (E_RNA) where: Base-Base interactions energy: -27.426 where: short stacking energy: -23.965 Base-Backbone interact. energy: 0.208 local terms energy: -54.335703 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: 1.167 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: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -281.703538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.703538 (E_RNA) where: Base-Base interactions energy: -206.527 where: short stacking energy: -83.093 Base-Backbone interact. energy: -0.040 local terms energy: -75.137239 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -20.688 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: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -283.666620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.666620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.666620 (E_RNA) where: Base-Base interactions energy: -197.648 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.000 local terms energy: -86.018009 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -26.449 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -249.330286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.330286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.330286 (E_RNA) where: Base-Base interactions energy: -160.814 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.039 local terms energy: -88.476702 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -21.599 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -234.816552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.816552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.816552 (E_RNA) where: Base-Base interactions energy: -162.329 where: short stacking energy: -66.778 Base-Backbone interact. energy: -0.181 local terms energy: -72.306570 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -12.878 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -188.449990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.449990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.449990 (E_RNA) where: Base-Base interactions energy: -120.065 where: short stacking energy: -47.167 Base-Backbone interact. energy: 0.266 local terms energy: -68.651407 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -8.269 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -178.668882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.668882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.668882 (E_RNA) where: Base-Base interactions energy: -107.056 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.015 local terms energy: -71.598399 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -19.155 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -109.518235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.518235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.518235 (E_RNA) where: Base-Base interactions energy: -44.808 where: short stacking energy: -16.245 Base-Backbone interact. energy: -0.083 local terms energy: -64.626791 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -7.187 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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -104.786534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.786534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.786534 (E_RNA) where: Base-Base interactions energy: -51.668 where: short stacking energy: -33.468 Base-Backbone interact. energy: -0.213 local terms energy: -52.905146 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -12.160 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -84.175786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.175786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.175786 (E_RNA) where: Base-Base interactions energy: -28.382 where: short stacking energy: -28.382 Base-Backbone interact. energy: -0.167 local terms energy: -55.626905 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -7.807 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -86.218318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.218318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.218318 (E_RNA) where: Base-Base interactions energy: -27.847 where: short stacking energy: -22.112 Base-Backbone interact. energy: -0.736 local terms energy: -57.636162 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -1.242 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: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -279.492434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.492434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.492434 (E_RNA) where: Base-Base interactions energy: -193.281 where: short stacking energy: -84.623 Base-Backbone interact. energy: -0.002 local terms energy: -86.209559 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -23.111 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -280.153548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.153548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.153548 (E_RNA) where: Base-Base interactions energy: -196.306 where: short stacking energy: -78.500 Base-Backbone interact. energy: -0.099 local terms energy: -83.748257 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -24.593 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: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -245.225138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.225138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.225138 (E_RNA) where: Base-Base interactions energy: -164.279 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.000 local terms energy: -80.946056 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -23.279 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -230.401899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.401899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.401899 (E_RNA) where: Base-Base interactions energy: -151.370 where: short stacking energy: -68.072 Base-Backbone interact. energy: -0.001 local terms energy: -79.030689 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -10.177 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -21.977 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -193.716380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.716380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.716380 (E_RNA) where: Base-Base interactions energy: -119.255 where: short stacking energy: -52.926 Base-Backbone interact. energy: 0.054 local terms energy: -74.514952 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -12.577 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: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -177.540655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.540655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.540655 (E_RNA) where: Base-Base interactions energy: -109.895 where: short stacking energy: -53.270 Base-Backbone interact. energy: -0.369 local terms energy: -67.276712 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -12.235 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -109.467303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.467303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.467303 (E_RNA) where: Base-Base interactions energy: -52.420 where: short stacking energy: -40.100 Base-Backbone interact. energy: 0.516 local terms energy: -57.563631 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -6.109 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -92.496422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.496422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.496422 (E_RNA) where: Base-Base interactions energy: -33.666 where: short stacking energy: -25.141 Base-Backbone interact. energy: -0.135 local terms energy: -58.695191 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -1.170 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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -93.894170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.894170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.894170 (E_RNA) where: Base-Base interactions energy: -35.175 where: short stacking energy: -17.958 Base-Backbone interact. energy: -0.451 local terms energy: -58.268709 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -9.639 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -84.644242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.644242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.644242 (E_RNA) where: Base-Base interactions energy: -40.311 where: short stacking energy: -21.146 Base-Backbone interact. energy: -0.184 local terms energy: -44.149386 where: bonds (distance) C4'-P energy: -9.579 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -0.217 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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -280.033058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.033058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.033058 (E_RNA) where: Base-Base interactions energy: -194.673 where: short stacking energy: -84.587 Base-Backbone interact. energy: -0.005 local terms energy: -85.354712 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -23.636 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -274.663765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.663765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.663765 (E_RNA) where: Base-Base interactions energy: -185.051 where: short stacking energy: -75.926 Base-Backbone interact. energy: -0.175 local terms energy: -89.437380 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -22.177 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: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -247.902115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.902115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.902115 (E_RNA) where: Base-Base interactions energy: -165.210 where: short stacking energy: -78.900 Base-Backbone interact. energy: -0.001 local terms energy: -82.691620 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -24.008 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: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -234.198654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.198654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.198654 (E_RNA) where: Base-Base interactions energy: -152.120 where: short stacking energy: -66.604 Base-Backbone interact. energy: -0.052 local terms energy: -82.027122 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -24.494 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: 73 Temperature: 1.100000 Total energy: -192.969110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.969110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.969110 (E_RNA) where: Base-Base interactions energy: -125.371 where: short stacking energy: -51.288 Base-Backbone interact. energy: -1.433 local terms energy: -66.165417 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -11.268 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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -190.550766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.550766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.550766 (E_RNA) where: Base-Base interactions energy: -125.272 where: short stacking energy: -58.233 Base-Backbone interact. energy: -0.215 local terms energy: -65.063600 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -9.774 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: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -101.535007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.535007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.535007 (E_RNA) where: Base-Base interactions energy: -41.756 where: short stacking energy: -29.878 Base-Backbone interact. energy: -1.709 local terms energy: -58.070051 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -4.672 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -95.105291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.105291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.105291 (E_RNA) where: Base-Base interactions energy: -31.727 where: short stacking energy: -18.515 Base-Backbone interact. energy: -1.238 local terms energy: -62.140050 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -0.268 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: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -91.447403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.447403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.447403 (E_RNA) where: Base-Base interactions energy: -38.011 where: short stacking energy: -32.591 Base-Backbone interact. energy: 0.070 local terms energy: -53.505739 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -3.966 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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -105.417375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.417375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.417375 (E_RNA) where: Base-Base interactions energy: -68.694 where: short stacking energy: -32.505 Base-Backbone interact. energy: -0.254 local terms energy: -36.469572 where: bonds (distance) C4'-P energy: -7.304 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: 1.679 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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -285.683805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.683805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.683805 (E_RNA) where: Base-Base interactions energy: -195.914 where: short stacking energy: -82.481 Base-Backbone interact. energy: -0.202 local terms energy: -89.567933 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -24.999 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: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -275.997283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.997283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.997283 (E_RNA) where: Base-Base interactions energy: -191.315 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.083 local terms energy: -84.600144 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -23.786 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -251.434424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.434424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.434424 (E_RNA) where: Base-Base interactions energy: -159.064 where: short stacking energy: -75.493 Base-Backbone interact. energy: -0.016 local terms energy: -92.354868 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -25.822 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -245.959582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.959582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.959582 (E_RNA) where: Base-Base interactions energy: -166.606 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.011 local terms energy: -79.342473 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -22.466 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: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -189.822604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.822604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.822604 (E_RNA) where: Base-Base interactions energy: -117.281 where: short stacking energy: -53.384 Base-Backbone interact. energy: -0.009 local terms energy: -72.532442 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -12.240 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -196.461803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.461803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.461803 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -56.907 Base-Backbone interact. energy: -0.092 local terms energy: -72.090408 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -13.821 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -108.495982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.495982 (E_RNA) where: Base-Base interactions energy: -41.388 where: short stacking energy: -28.946 Base-Backbone interact. energy: -0.249 local terms energy: -66.859558 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -6.608 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -86.375068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.375068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.375068 (E_RNA) where: Base-Base interactions energy: -32.318 where: short stacking energy: -25.404 Base-Backbone interact. energy: 0.120 local terms energy: -54.177282 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -5.517 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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -86.253630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.253630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.253630 (E_RNA) where: Base-Base interactions energy: -32.958 where: short stacking energy: -24.996 Base-Backbone interact. energy: -0.264 local terms energy: -53.031414 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -12.141 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -83.025499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.025499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.025499 (E_RNA) where: Base-Base interactions energy: -29.620 where: short stacking energy: -29.620 Base-Backbone interact. energy: -0.047 local terms energy: -53.358474 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -8.237 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: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -280.373209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.373209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.373209 (E_RNA) where: Base-Base interactions energy: -193.417 where: short stacking energy: -79.646 Base-Backbone interact. energy: -0.014 local terms energy: -86.942603 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -22.042 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: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -276.964032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.964032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.964032 (E_RNA) where: Base-Base interactions energy: -194.065 where: short stacking energy: -79.643 Base-Backbone interact. energy: -0.532 local terms energy: -82.366920 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -23.981 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: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -226.669425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.669425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.669425 (E_RNA) where: Base-Base interactions energy: -147.206 where: short stacking energy: -65.213 Base-Backbone interact. energy: -0.005 local terms energy: -79.458018 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -15.955 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -236.088338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.088338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.088338 (E_RNA) where: Base-Base interactions energy: -151.683 where: short stacking energy: -67.757 Base-Backbone interact. energy: 0.701 local terms energy: -85.106769 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -19.834 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -191.086230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.086230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.086230 (E_RNA) where: Base-Base interactions energy: -119.048 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.248 local terms energy: -71.790735 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -14.275 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -202.658781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.658781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.658781 (E_RNA) where: Base-Base interactions energy: -130.759 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.142 local terms energy: -71.757510 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -15.260 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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -101.247677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.247677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.247677 (E_RNA) where: Base-Base interactions energy: -41.822 where: short stacking energy: -31.868 Base-Backbone interact. energy: -0.140 local terms energy: -59.285131 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -1.675 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -101.080702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.080702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.080702 (E_RNA) where: Base-Base interactions energy: -46.661 where: short stacking energy: -26.150 Base-Backbone interact. energy: -1.236 local terms energy: -53.183756 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -12.549 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -83.818752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.818752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.818752 (E_RNA) where: Base-Base interactions energy: -28.788 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.361 local terms energy: -54.669818 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -11.674 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -102.282174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.282174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.282174 (E_RNA) where: Base-Base interactions energy: -48.733 where: short stacking energy: -35.063 Base-Backbone interact. energy: -0.139 local terms energy: -53.409780 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -5.071 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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -289.106078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.106078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.106078 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.290 local terms energy: -89.641499 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -23.812 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -281.429161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.429161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.429161 (E_RNA) where: Base-Base interactions energy: -193.302 where: short stacking energy: -81.800 Base-Backbone interact. energy: 1.334 local terms energy: -89.460613 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -26.560 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -226.484432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.484432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.484432 (E_RNA) where: Base-Base interactions energy: -147.351 where: short stacking energy: -62.322 Base-Backbone interact. energy: -0.019 local terms energy: -79.114252 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -13.613 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -240.694720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.694720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.694720 (E_RNA) where: Base-Base interactions energy: -160.628 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.005 local terms energy: -80.062060 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -21.779 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -262.735483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.735483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.735483 (E_RNA) where: Base-Base interactions energy: -180.849 where: short stacking energy: -77.426 Base-Backbone interact. energy: 0.044 local terms energy: -81.930170 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -14.238 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -186.908578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.908578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.908578 (E_RNA) where: Base-Base interactions energy: -111.305 where: short stacking energy: -49.391 Base-Backbone interact. energy: -0.506 local terms energy: -75.096882 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -14.147 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -102.618985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.618985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.618985 (E_RNA) where: Base-Base interactions energy: -48.648 where: short stacking energy: -33.961 Base-Backbone interact. energy: 1.733 local terms energy: -55.703216 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -1.291 tors. eta vs tors. theta energy: -8.810 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: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -103.509902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.509902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.509902 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -32.861 Base-Backbone interact. energy: -0.225 local terms energy: -57.571159 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -7.615 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: 76 Temperature: 1.300000 Total energy: -93.961062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.961062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.961062 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -29.167 Base-Backbone interact. energy: -0.683 local terms energy: -58.256412 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -1.395 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: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -83.951288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.951288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.951288 (E_RNA) where: Base-Base interactions energy: -26.944 where: short stacking energy: -24.325 Base-Backbone interact. energy: -0.333 local terms energy: -56.674934 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -9.700 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -284.626348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.626348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.626348 (E_RNA) where: Base-Base interactions energy: -195.508 where: short stacking energy: -79.932 Base-Backbone interact. energy: -0.081 local terms energy: -89.036722 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -10.178 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -279.041272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.041272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.041272 (E_RNA) where: Base-Base interactions energy: -186.811 where: short stacking energy: -77.460 Base-Backbone interact. energy: 0.292 local terms energy: -92.522292 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -24.103 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -236.468145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.468145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.468145 (E_RNA) where: Base-Base interactions energy: -159.125 where: short stacking energy: -69.818 Base-Backbone interact. energy: -0.072 local terms energy: -77.270398 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -19.263 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -259.015089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.015089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.015089 (E_RNA) where: Base-Base interactions energy: -180.084 where: short stacking energy: -68.837 Base-Backbone interact. energy: -0.005 local terms energy: -78.926704 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -21.420 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -227.437944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.437944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.437944 (E_RNA) where: Base-Base interactions energy: -145.774 where: short stacking energy: -69.762 Base-Backbone interact. energy: -0.069 local terms energy: -81.595154 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -20.930 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -203.768365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.768365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.768365 (E_RNA) where: Base-Base interactions energy: -145.045 where: short stacking energy: -53.324 Base-Backbone interact. energy: -0.481 local terms energy: -58.242113 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -9.738 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -98.507645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.507645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.507645 (E_RNA) where: Base-Base interactions energy: -33.625 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.204 local terms energy: -64.677916 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -10.603 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -99.716925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.716925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.716925 (E_RNA) where: Base-Base interactions energy: -41.176 where: short stacking energy: -27.254 Base-Backbone interact. energy: -0.810 local terms energy: -57.731028 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -7.035 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -86.665572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.665572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.665572 (E_RNA) where: Base-Base interactions energy: -35.644 where: short stacking energy: -25.748 Base-Backbone interact. energy: -0.244 local terms energy: -50.777869 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -3.635 tors. eta vs tors. theta energy: 1.499 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -85.426273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.426273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.426273 (E_RNA) where: Base-Base interactions energy: -39.181 where: short stacking energy: -16.579 Base-Backbone interact. energy: 2.213 local terms energy: -48.457670 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -0.520 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: 78 Temperature: 0.900000 Total energy: -281.410673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.410673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.410673 (E_RNA) where: Base-Base interactions energy: -195.955 where: short stacking energy: -81.616 Base-Backbone interact. energy: -0.032 local terms energy: -85.423805 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -21.800 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -270.332344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.332344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.332344 (E_RNA) where: Base-Base interactions energy: -184.993 where: short stacking energy: -75.092 Base-Backbone interact. energy: -0.004 local terms energy: -85.335220 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -22.601 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: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -273.342818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.342818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.342818 (E_RNA) where: Base-Base interactions energy: -191.336 where: short stacking energy: -78.690 Base-Backbone interact. energy: -0.221 local terms energy: -81.786025 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -22.843 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: 78 Temperature: 1.050000 Total energy: -236.972243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.972243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.972243 (E_RNA) where: Base-Base interactions energy: -155.172 where: short stacking energy: -69.823 Base-Backbone interact. energy: -0.022 local terms energy: -81.778049 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -12.412 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: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -218.545776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.545776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.545776 (E_RNA) where: Base-Base interactions energy: -151.961 where: short stacking energy: -59.430 Base-Backbone interact. energy: -0.450 local terms energy: -66.134601 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -16.844 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: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -228.609641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.609641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.609641 (E_RNA) where: Base-Base interactions energy: -147.857 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.152 local terms energy: -80.600037 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -12.104 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: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -94.997379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.997379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.997379 (E_RNA) where: Base-Base interactions energy: -38.477 where: short stacking energy: -32.605 Base-Backbone interact. energy: -1.685 local terms energy: -54.835610 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: -3.424 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -88.592378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.592378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.592378 (E_RNA) where: Base-Base interactions energy: -37.174 where: short stacking energy: -20.293 Base-Backbone interact. energy: -0.815 local terms energy: -50.603304 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: 1.586 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -117.538632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.538632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.538632 (E_RNA) where: Base-Base interactions energy: -67.976 where: short stacking energy: -37.544 Base-Backbone interact. energy: 0.365 local terms energy: -49.927701 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -5.295 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -82.022356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.022356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.022356 (E_RNA) where: Base-Base interactions energy: -36.824 where: short stacking energy: -21.738 Base-Backbone interact. energy: -0.375 local terms energy: -44.823520 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -10.168 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: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -285.596153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.596153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.596153 (E_RNA) where: Base-Base interactions energy: -193.381 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.297 local terms energy: -91.917992 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -27.981 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -282.638177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.638177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.638177 (E_RNA) where: Base-Base interactions energy: -195.606 where: short stacking energy: -84.180 Base-Backbone interact. energy: 0.102 local terms energy: -87.134628 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -23.888 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -273.924620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.924620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.924620 (E_RNA) where: Base-Base interactions energy: -187.667 where: short stacking energy: -80.986 Base-Backbone interact. energy: -0.005 local terms energy: -86.252118 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -21.186 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -235.057131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.057131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.057131 (E_RNA) where: Base-Base interactions energy: -148.519 where: short stacking energy: -72.271 Base-Backbone interact. energy: 0.031 local terms energy: -86.568663 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -19.517 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -198.733987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.733987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.733987 (E_RNA) where: Base-Base interactions energy: -127.801 where: short stacking energy: -49.800 Base-Backbone interact. energy: -0.010 local terms energy: -70.922923 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -11.388 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: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -219.930758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.930758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.930758 (E_RNA) where: Base-Base interactions energy: -147.826 where: short stacking energy: -53.099 Base-Backbone interact. energy: 0.281 local terms energy: -72.386252 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -13.600 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -99.545950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.545950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.545950 (E_RNA) where: Base-Base interactions energy: -46.503 where: short stacking energy: -35.078 Base-Backbone interact. energy: -0.117 local terms energy: -52.925887 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -5.083 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -159.128269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.128269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.128269 (E_RNA) where: Base-Base interactions energy: -96.883 where: short stacking energy: -41.874 Base-Backbone interact. energy: -0.662 local terms energy: -61.583543 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -12.508 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -87.313873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.313873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.313873 (E_RNA) where: Base-Base interactions energy: -31.458 where: short stacking energy: -21.789 Base-Backbone interact. energy: -0.292 local terms energy: -55.564402 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: 0.886 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -86.886643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.886643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.886643 (E_RNA) where: Base-Base interactions energy: -38.150 where: short stacking energy: -30.172 Base-Backbone interact. energy: 1.616 local terms energy: -50.353176 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -3.574 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -285.038471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.038471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.038471 (E_RNA) where: Base-Base interactions energy: -195.970 where: short stacking energy: -82.165 Base-Backbone interact. energy: -0.810 local terms energy: -88.258624 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -25.525 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: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -266.904758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.904758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.904758 (E_RNA) where: Base-Base interactions energy: -180.144 where: short stacking energy: -70.890 Base-Backbone interact. energy: -0.270 local terms energy: -86.490071 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -25.172 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -280.273135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.273135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.273135 (E_RNA) where: Base-Base interactions energy: -190.736 where: short stacking energy: -76.758 Base-Backbone interact. energy: -0.900 local terms energy: -88.636892 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -24.754 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -248.565887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.565887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.565887 (E_RNA) where: Base-Base interactions energy: -159.144 where: short stacking energy: -73.827 Base-Backbone interact. energy: -0.073 local terms energy: -89.349055 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -24.156 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -238.147104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.147104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.147104 (E_RNA) where: Base-Base interactions energy: -162.243 where: short stacking energy: -69.718 Base-Backbone interact. energy: -0.164 local terms energy: -75.740377 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -19.540 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -193.331913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.331913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.331913 (E_RNA) where: Base-Base interactions energy: -118.729 where: short stacking energy: -50.056 Base-Backbone interact. energy: -0.082 local terms energy: -74.519994 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -14.436 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: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -111.764361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.764361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.764361 (E_RNA) where: Base-Base interactions energy: -55.521 where: short stacking energy: -31.491 Base-Backbone interact. energy: 0.920 local terms energy: -57.163121 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -3.904 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -91.447291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.447291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.447291 (E_RNA) where: Base-Base interactions energy: -38.293 where: short stacking energy: -28.443 Base-Backbone interact. energy: 2.613 local terms energy: -55.767337 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -2.794 tors. eta vs tors. theta energy: -3.406 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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -93.857091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.857091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.857091 (E_RNA) where: Base-Base interactions energy: -48.368 where: short stacking energy: -32.256 Base-Backbone interact. energy: -0.821 local terms energy: -44.667481 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: 1.108 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -75.030001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.030001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.030001 (E_RNA) where: Base-Base interactions energy: -18.707 where: short stacking energy: -18.707 Base-Backbone interact. energy: 0.278 local terms energy: -56.600190 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: 0.698 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: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -288.774805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.774805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.774805 (E_RNA) where: Base-Base interactions energy: -195.614 where: short stacking energy: -77.550 Base-Backbone interact. energy: -0.061 local terms energy: -93.100122 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -26.275 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -272.499092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.499092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.499092 (E_RNA) where: Base-Base interactions energy: -199.856 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.229 local terms energy: -72.414167 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -21.271 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -268.975865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.975865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.975865 (E_RNA) where: Base-Base interactions energy: -194.074 where: short stacking energy: -77.337 Base-Backbone interact. energy: -0.029 local terms energy: -74.873095 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -21.872 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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -254.963165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.963165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.963165 (E_RNA) where: Base-Base interactions energy: -163.938 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.298 local terms energy: -90.727288 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -27.735 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: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -236.457384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.457384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.457384 (E_RNA) where: Base-Base interactions energy: -151.422 where: short stacking energy: -60.494 Base-Backbone interact. energy: -0.007 local terms energy: -85.027732 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -21.602 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: 81 Temperature: 1.150000 Total energy: -175.788186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.788186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.788186 (E_RNA) where: Base-Base interactions energy: -110.953 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.665 local terms energy: -64.170357 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -109.237968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.237968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.237968 (E_RNA) where: Base-Base interactions energy: -61.002 where: short stacking energy: -32.495 Base-Backbone interact. energy: -0.188 local terms energy: -48.047913 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -2.809 tors. eta vs tors. theta energy: -2.211 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: 81 Temperature: 1.250000 Total energy: -111.360210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.360210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.360210 (E_RNA) where: Base-Base interactions energy: -54.618 where: short stacking energy: -35.639 Base-Backbone interact. energy: -0.105 local terms energy: -56.637665 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -5.717 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -88.137537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.137537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.137537 (E_RNA) where: Base-Base interactions energy: -31.965 where: short stacking energy: -25.799 Base-Backbone interact. energy: -1.016 local terms energy: -55.156970 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -2.760 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: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -87.935055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.935055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.935055 (E_RNA) where: Base-Base interactions energy: -32.747 where: short stacking energy: -32.489 Base-Backbone interact. energy: -0.233 local terms energy: -54.954235 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -8.744 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -11.696 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: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -282.600888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.600888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.600888 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -81.389 Base-Backbone interact. energy: -0.096 local terms energy: -88.975470 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -23.482 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -277.182658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.182658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.182658 (E_RNA) where: Base-Base interactions energy: -194.579 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.013 local terms energy: -82.591371 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -23.765 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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -276.992364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.992364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.992364 (E_RNA) where: Base-Base interactions energy: -196.015 where: short stacking energy: -83.738 Base-Backbone interact. energy: -0.291 local terms energy: -80.686721 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -9.869 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -242.178482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.178482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.178482 (E_RNA) where: Base-Base interactions energy: -162.024 where: short stacking energy: -73.561 Base-Backbone interact. energy: -0.073 local terms energy: -80.081091 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -23.044 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -229.636653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.636653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.636653 (E_RNA) where: Base-Base interactions energy: -152.783 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.040 local terms energy: -76.813380 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -11.227 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -187.810082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.810082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.810082 (E_RNA) where: Base-Base interactions energy: -115.275 where: short stacking energy: -60.452 Base-Backbone interact. energy: 0.619 local terms energy: -73.154183 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -17.945 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -100.694335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.694335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.694335 (E_RNA) where: Base-Base interactions energy: -37.005 where: short stacking energy: -31.339 Base-Backbone interact. energy: -1.512 local terms energy: -62.177374 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -10.176 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: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -100.490961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.490961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.490961 (E_RNA) where: Base-Base interactions energy: -38.709 where: short stacking energy: -33.914 Base-Backbone interact. energy: -0.147 local terms energy: -61.635239 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -1.604 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -97.662140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.662140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.662140 (E_RNA) where: Base-Base interactions energy: -58.554 where: short stacking energy: -24.320 Base-Backbone interact. energy: 2.308 local terms energy: -41.416586 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -10.919 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: 1.790 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: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -81.532755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.532755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.532755 (E_RNA) where: Base-Base interactions energy: -27.541 where: short stacking energy: -26.361 Base-Backbone interact. energy: -0.344 local terms energy: -53.647594 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -6.172 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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -287.921262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.921262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.921262 (E_RNA) where: Base-Base interactions energy: -204.986 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.023 local terms energy: -82.912234 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -21.219 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: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -281.878171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.878171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.878171 (E_RNA) where: Base-Base interactions energy: -192.918 where: short stacking energy: -82.058 Base-Backbone interact. energy: -0.354 local terms energy: -88.606607 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -23.687 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -274.979514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.979514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.979514 (E_RNA) where: Base-Base interactions energy: -184.055 where: short stacking energy: -75.537 Base-Backbone interact. energy: -0.906 local terms energy: -90.018232 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -25.757 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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -254.761900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.761900 (E_RNA) where: Base-Base interactions energy: -174.156 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.006 local terms energy: -80.599727 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -22.005 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -239.779840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.779840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.779840 (E_RNA) where: Base-Base interactions energy: -165.216 where: short stacking energy: -67.596 Base-Backbone interact. energy: -0.059 local terms energy: -74.504905 where: bonds (distance) C4'-P energy: -9.574 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -13.585 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: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -121.608698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.608698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.608698 (E_RNA) where: Base-Base interactions energy: -59.623 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.589 local terms energy: -61.396220 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -5.477 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: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -208.183853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.183853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.183853 (E_RNA) where: Base-Base interactions energy: -143.957 where: short stacking energy: -50.860 Base-Backbone interact. energy: 0.078 local terms energy: -64.305026 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -11.383 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: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -97.850856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.850856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.850856 (E_RNA) where: Base-Base interactions energy: -53.061 where: short stacking energy: -22.104 Base-Backbone interact. energy: -0.336 local terms energy: -44.453938 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: 8.434 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: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -84.687377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.687377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.687377 (E_RNA) where: Base-Base interactions energy: -30.027 where: short stacking energy: -27.567 Base-Backbone interact. energy: -0.123 local terms energy: -54.537675 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -2.041 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: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -99.752199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.752199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.752199 (E_RNA) where: Base-Base interactions energy: -45.249 where: short stacking energy: -22.981 Base-Backbone interact. energy: -0.688 local terms energy: -53.815745 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: 0.257 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: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -285.976216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.976216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.976216 (E_RNA) where: Base-Base interactions energy: -194.774 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.001 local terms energy: -91.200810 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -9.249 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: 84 Temperature: 0.950000 Total energy: -275.072529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.072529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.072529 (E_RNA) where: Base-Base interactions energy: -193.699 where: short stacking energy: -83.587 Base-Backbone interact. energy: 1.122 local terms energy: -82.496230 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -24.911 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: 84 Temperature: 1.000000 Total energy: -251.243810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.243810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.243810 (E_RNA) where: Base-Base interactions energy: -175.480 where: short stacking energy: -71.732 Base-Backbone interact. energy: -0.395 local terms energy: -75.369272 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -9.826 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -18.211 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: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -250.440717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.440717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.440717 (E_RNA) where: Base-Base interactions energy: -154.504 where: short stacking energy: -76.243 Base-Backbone interact. energy: -0.022 local terms energy: -95.914387 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -244.876404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.876404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.876404 (E_RNA) where: Base-Base interactions energy: -162.753 where: short stacking energy: -62.993 Base-Backbone interact. energy: 2.743 local terms energy: -84.865718 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -14.770 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -146.062029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.062029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.062029 (E_RNA) where: Base-Base interactions energy: -71.253 where: short stacking energy: -38.722 Base-Backbone interact. energy: -0.473 local terms energy: -74.336234 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -12.452 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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -231.474421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.474421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.474421 (E_RNA) where: Base-Base interactions energy: -153.956 where: short stacking energy: -63.543 Base-Backbone interact. energy: -0.158 local terms energy: -77.361019 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -14.811 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: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -105.405302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.405302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.405302 (E_RNA) where: Base-Base interactions energy: -55.819 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.263 local terms energy: -49.323445 where: bonds (distance) C4'-P energy: -7.910 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -2.490 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -86.909552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.909552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.909552 (E_RNA) where: Base-Base interactions energy: -32.037 where: short stacking energy: -22.691 Base-Backbone interact. energy: -0.345 local terms energy: -54.527270 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -10.978 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -81.055203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.055203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.055203 (E_RNA) where: Base-Base interactions energy: -29.196 where: short stacking energy: -21.462 Base-Backbone interact. energy: -0.410 local terms energy: -51.448724 where: bonds (distance) C4'-P energy: -10.834 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -11.541 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: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -285.070185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.070185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.070185 (E_RNA) where: Base-Base interactions energy: -196.316 where: short stacking energy: -82.243 Base-Backbone interact. energy: -0.080 local terms energy: -88.674779 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -25.598 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -262.457182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.457182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.457182 (E_RNA) where: Base-Base interactions energy: -180.855 where: short stacking energy: -73.212 Base-Backbone interact. energy: -0.051 local terms energy: -81.551085 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -24.166 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -275.998650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.998650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.998650 (E_RNA) where: Base-Base interactions energy: -191.966 where: short stacking energy: -76.452 Base-Backbone interact. energy: -0.001 local terms energy: -84.031448 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -22.185 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: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -258.312075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.312075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.312075 (E_RNA) where: Base-Base interactions energy: -174.695 where: short stacking energy: -79.217 Base-Backbone interact. energy: 3.270 local terms energy: -86.887179 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -18.517 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: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -233.193305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.193305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.193305 (E_RNA) where: Base-Base interactions energy: -148.735 where: short stacking energy: -61.535 Base-Backbone interact. energy: -0.894 local terms energy: -83.564036 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -21.019 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: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -244.137658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.137658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.137658 (E_RNA) where: Base-Base interactions energy: -165.193 where: short stacking energy: -61.387 Base-Backbone interact. energy: -0.002 local terms energy: -78.942847 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -21.145 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: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -94.601265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.601265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.601265 (E_RNA) where: Base-Base interactions energy: -32.024 where: short stacking energy: -30.056 Base-Backbone interact. energy: -0.018 local terms energy: -62.558803 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -6.526 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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -95.195009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.195009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.195009 (E_RNA) where: Base-Base interactions energy: -40.269 where: short stacking energy: -22.868 Base-Backbone interact. energy: -1.042 local terms energy: -53.884343 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -3.198 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -84.597115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.597115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.597115 (E_RNA) where: Base-Base interactions energy: -32.751 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.189 local terms energy: -51.657243 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: 0.306 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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -83.268529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.268529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.268529 (E_RNA) where: Base-Base interactions energy: -31.737 where: short stacking energy: -30.631 Base-Backbone interact. energy: -0.266 local terms energy: -51.266235 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -9.487 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -6.052 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: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -280.584001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.584001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.584001 (E_RNA) where: Base-Base interactions energy: -192.683 where: short stacking energy: -78.116 Base-Backbone interact. energy: -0.161 local terms energy: -87.739519 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -19.692 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -277.393238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.393238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.393238 (E_RNA) where: Base-Base interactions energy: -190.582 where: short stacking energy: -83.877 Base-Backbone interact. energy: -0.017 local terms energy: -86.794152 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -258.544286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.544286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.544286 (E_RNA) where: Base-Base interactions energy: -177.628 where: short stacking energy: -80.397 Base-Backbone interact. energy: -0.077 local terms energy: -80.839693 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -22.182 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: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -268.943636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.943636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.943636 (E_RNA) where: Base-Base interactions energy: -183.292 where: short stacking energy: -73.160 Base-Backbone interact. energy: -0.156 local terms energy: -85.495871 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -23.202 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: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -248.467497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.467497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.467497 (E_RNA) where: Base-Base interactions energy: -163.499 where: short stacking energy: -71.887 Base-Backbone interact. energy: -0.421 local terms energy: -84.548236 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -18.405 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: 86 Temperature: 1.150000 Total energy: -213.329427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.329427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.329427 (E_RNA) where: Base-Base interactions energy: -135.970 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.096 local terms energy: -77.263916 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -21.491 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -106.903636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.903636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.903636 (E_RNA) where: Base-Base interactions energy: -54.431 where: short stacking energy: -25.149 Base-Backbone interact. energy: 0.372 local terms energy: -52.844556 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -11.212 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -111.037780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.037780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.037780 (E_RNA) where: Base-Base interactions energy: -50.209 where: short stacking energy: -26.693 Base-Backbone interact. energy: -0.045 local terms energy: -60.784559 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -6.978 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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -109.808914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.808914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.808914 (E_RNA) where: Base-Base interactions energy: -54.149 where: short stacking energy: -17.787 Base-Backbone interact. energy: -0.467 local terms energy: -55.192859 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -2.029 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -85.381689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.381689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.381689 (E_RNA) where: Base-Base interactions energy: -36.547 where: short stacking energy: -19.200 Base-Backbone interact. energy: -0.344 local terms energy: -48.491231 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: 0.062 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: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -283.725887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.725887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.725887 (E_RNA) where: Base-Base interactions energy: -197.358 where: short stacking energy: -84.047 Base-Backbone interact. energy: -0.117 local terms energy: -86.250423 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -23.593 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -277.323434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.323434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.323434 (E_RNA) where: Base-Base interactions energy: -186.452 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.095 local terms energy: -90.776051 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -275.287203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.287203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.287203 (E_RNA) where: Base-Base interactions energy: -181.322 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.002 local terms energy: -93.963391 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -25.752 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: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -271.914299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.914299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.914299 (E_RNA) where: Base-Base interactions energy: -193.306 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.233 local terms energy: -78.375068 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -266.634775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.634775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.634775 (E_RNA) where: Base-Base interactions energy: -179.038 where: short stacking energy: -80.123 Base-Backbone interact. energy: -0.008 local terms energy: -87.589060 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -22.176 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -211.586023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.586023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.586023 (E_RNA) where: Base-Base interactions energy: -138.696 where: short stacking energy: -65.979 Base-Backbone interact. energy: -0.584 local terms energy: -72.305535 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -20.659 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -104.393850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.393850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.393850 (E_RNA) where: Base-Base interactions energy: -44.275 where: short stacking energy: -37.761 Base-Backbone interact. energy: -0.164 local terms energy: -59.955242 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -8.367 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: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -94.791517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.791517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.791517 (E_RNA) where: Base-Base interactions energy: -31.068 where: short stacking energy: -30.837 Base-Backbone interact. energy: -0.205 local terms energy: -63.518502 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -7.257 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -116.885233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.885233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.885233 (E_RNA) where: Base-Base interactions energy: -49.162 where: short stacking energy: -27.003 Base-Backbone interact. energy: -0.136 local terms energy: -67.587604 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -9.588 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: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -89.866023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.866023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.866023 (E_RNA) where: Base-Base interactions energy: -40.443 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.573 local terms energy: -48.850024 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -1.056 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: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -281.495522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.495522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.495522 (E_RNA) where: Base-Base interactions energy: -189.471 where: short stacking energy: -75.507 Base-Backbone interact. energy: -0.168 local terms energy: -91.856936 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -13.841 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: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -277.350598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.350598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.350598 (E_RNA) where: Base-Base interactions energy: -188.788 where: short stacking energy: -77.750 Base-Backbone interact. energy: -0.006 local terms energy: -88.556550 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -24.012 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -276.369405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.369405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.369405 (E_RNA) where: Base-Base interactions energy: -190.970 where: short stacking energy: -80.463 Base-Backbone interact. energy: -0.001 local terms energy: -85.397884 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -24.937 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -263.807838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.807838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.807838 (E_RNA) where: Base-Base interactions energy: -178.088 where: short stacking energy: -69.731 Base-Backbone interact. energy: -0.002 local terms energy: -85.717450 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -24.747 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -261.389469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.389469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.389469 (E_RNA) where: Base-Base interactions energy: -183.609 where: short stacking energy: -72.306 Base-Backbone interact. energy: -0.000 local terms energy: -77.780476 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -9.576 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: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -214.387838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.387838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.387838 (E_RNA) where: Base-Base interactions energy: -138.983 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.118 local terms energy: -75.286439 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -9.335 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -95.452911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.452911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.452911 (E_RNA) where: Base-Base interactions energy: -40.713 where: short stacking energy: -19.928 Base-Backbone interact. energy: -1.089 local terms energy: -53.651034 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: 2.102 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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -101.367237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.367237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.367237 (E_RNA) where: Base-Base interactions energy: -46.353 where: short stacking energy: -33.336 Base-Backbone interact. energy: 0.786 local terms energy: -55.800060 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -0.913 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: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -90.779498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.779498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.779498 (E_RNA) where: Base-Base interactions energy: -34.217 where: short stacking energy: -25.168 Base-Backbone interact. energy: -2.592 local terms energy: -53.970353 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: 0.253 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -80.025610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.025610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.025610 (E_RNA) where: Base-Base interactions energy: -27.573 where: short stacking energy: -24.829 Base-Backbone interact. energy: 1.518 local terms energy: -53.970291 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: 0.590 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -288.840966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.840966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.840966 (E_RNA) where: Base-Base interactions energy: -195.403 where: short stacking energy: -81.250 Base-Backbone interact. energy: -0.166 local terms energy: -93.271581 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -22.753 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -274.600901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.600901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.600901 (E_RNA) where: Base-Base interactions energy: -188.428 where: short stacking energy: -74.605 Base-Backbone interact. energy: -0.051 local terms energy: -86.121209 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -22.524 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: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -262.381254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.381254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.381254 (E_RNA) where: Base-Base interactions energy: -177.636 where: short stacking energy: -71.599 Base-Backbone interact. energy: -0.107 local terms energy: -84.638761 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -23.437 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -246.751726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.751726 (E_RNA) where: Base-Base interactions energy: -165.450 where: short stacking energy: -66.086 Base-Backbone interact. energy: -0.640 local terms energy: -80.661589 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -16.997 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -249.189301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.189301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.189301 (E_RNA) where: Base-Base interactions energy: -170.269 where: short stacking energy: -60.829 Base-Backbone interact. energy: -0.165 local terms energy: -78.755599 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -17.146 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: 89 Temperature: 1.150000 Total energy: -207.373378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.373378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.373378 (E_RNA) where: Base-Base interactions energy: -132.943 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.053 local terms energy: -74.377396 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -19.053 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: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -99.912470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.912470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.912470 (E_RNA) where: Base-Base interactions energy: -27.729 where: short stacking energy: -25.555 Base-Backbone interact. energy: -0.241 local terms energy: -71.943062 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -13.651 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -83.520714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.520714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.520714 (E_RNA) where: Base-Base interactions energy: -30.381 where: short stacking energy: -30.381 Base-Backbone interact. energy: -0.334 local terms energy: -52.805717 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -2.607 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -89.814550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.814550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.814550 (E_RNA) where: Base-Base interactions energy: -29.447 where: short stacking energy: -25.790 Base-Backbone interact. energy: -0.197 local terms energy: -60.170355 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -2.610 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -79.833536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.833536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.833536 (E_RNA) where: Base-Base interactions energy: -23.148 where: short stacking energy: -22.041 Base-Backbone interact. energy: -0.332 local terms energy: -56.353935 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -0.479 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -285.083864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.083864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.083864 (E_RNA) where: Base-Base interactions energy: -193.226 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.005 local terms energy: -91.853120 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -13.760 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -272.153988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.153988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.153988 (E_RNA) where: Base-Base interactions energy: -186.530 where: short stacking energy: -71.580 Base-Backbone interact. energy: -0.101 local terms energy: -85.522811 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -20.855 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: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -275.237971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.237971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.237971 (E_RNA) where: Base-Base interactions energy: -187.947 where: short stacking energy: -74.972 Base-Backbone interact. energy: -0.001 local terms energy: -87.289524 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -23.447 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -263.787655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.787655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.787655 (E_RNA) where: Base-Base interactions energy: -189.239 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.489 local terms energy: -74.059605 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -15.203 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -239.467873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.467873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.467873 (E_RNA) where: Base-Base interactions energy: -169.812 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.238 local terms energy: -69.418391 where: bonds (distance) C4'-P energy: -7.831 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -19.592 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -211.634473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.634473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.634473 (E_RNA) where: Base-Base interactions energy: -133.365 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.064 local terms energy: -78.205027 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -21.454 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -106.810278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.810278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.810278 (E_RNA) where: Base-Base interactions energy: -47.156 where: short stacking energy: -21.882 Base-Backbone interact. energy: -0.290 local terms energy: -59.364407 where: bonds (distance) C4'-P energy: -10.565 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -4.594 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -103.911997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.911997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.911997 (E_RNA) where: Base-Base interactions energy: -55.910 where: short stacking energy: -24.780 Base-Backbone interact. energy: -0.316 local terms energy: -47.685755 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -10.129 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -93.583917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.583917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.583917 (E_RNA) where: Base-Base interactions energy: -37.304 where: short stacking energy: -36.141 Base-Backbone interact. energy: 1.400 local terms energy: -57.679200 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -2.440 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -86.472984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.472984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.472984 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -32.050 Base-Backbone interact. energy: -0.132 local terms energy: -44.271662 where: bonds (distance) C4'-P energy: -1.795 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -9.816 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: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -284.775764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.775764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.775764 (E_RNA) where: Base-Base interactions energy: -193.467 where: short stacking energy: -80.331 Base-Backbone interact. energy: -0.276 local terms energy: -91.032795 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -277.435362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.435362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.435362 (E_RNA) where: Base-Base interactions energy: -190.260 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.464 local terms energy: -86.711709 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -22.776 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: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -272.818012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.818012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.818012 (E_RNA) where: Base-Base interactions energy: -181.149 where: short stacking energy: -73.758 Base-Backbone interact. energy: -1.429 local terms energy: -90.240113 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -25.648 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: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -261.311017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.311017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.311017 (E_RNA) where: Base-Base interactions energy: -182.970 where: short stacking energy: -77.504 Base-Backbone interact. energy: -0.035 local terms energy: -78.305649 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -21.795 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -262.928124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.928124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.928124 (E_RNA) where: Base-Base interactions energy: -176.341 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.007 local terms energy: -86.580089 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -12.897 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: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -206.283995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.283995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.283995 (E_RNA) where: Base-Base interactions energy: -140.808 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.495 local terms energy: -64.980998 where: bonds (distance) C4'-P energy: -8.593 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -11.811 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -93.162339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.162339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.162339 (E_RNA) where: Base-Base interactions energy: -35.897 where: short stacking energy: -25.297 Base-Backbone interact. energy: -1.513 local terms energy: -55.752204 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -3.144 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -94.646764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.646764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.646764 (E_RNA) where: Base-Base interactions energy: -49.552 where: short stacking energy: -25.143 Base-Backbone interact. energy: -1.601 local terms energy: -43.493639 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -5.707 flat angles P-C4'-P energy: -3.232 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: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -117.292277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.292277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.292277 (E_RNA) where: Base-Base interactions energy: -55.227 where: short stacking energy: -32.035 Base-Backbone interact. energy: -0.400 local terms energy: -61.664987 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -1.280 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -92.119459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.119459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.119459 (E_RNA) where: Base-Base interactions energy: -39.144 where: short stacking energy: -30.647 Base-Backbone interact. energy: 0.633 local terms energy: -53.608792 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -10.254 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: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -282.718369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.718369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.718369 (E_RNA) where: Base-Base interactions energy: -191.378 where: short stacking energy: -79.572 Base-Backbone interact. energy: -0.017 local terms energy: -91.323609 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -15.242 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -281.368605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.368605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.368605 (E_RNA) where: Base-Base interactions energy: -189.102 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.139 local terms energy: -92.127963 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -24.467 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -270.434185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.434185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.434185 (E_RNA) where: Base-Base interactions energy: -191.591 where: short stacking energy: -79.729 Base-Backbone interact. energy: -0.008 local terms energy: -78.835054 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -22.047 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -258.529751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.529751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.529751 (E_RNA) where: Base-Base interactions energy: -173.948 where: short stacking energy: -66.617 Base-Backbone interact. energy: -0.111 local terms energy: -84.471068 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -11.089 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -211.561931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.561931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.561931 (E_RNA) where: Base-Base interactions energy: -132.463 where: short stacking energy: -58.342 Base-Backbone interact. energy: -0.018 local terms energy: -79.081462 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -16.415 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -270.577936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.577936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.577936 (E_RNA) where: Base-Base interactions energy: -185.798 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.003 local terms energy: -84.776216 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -23.817 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -110.732445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.732445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.732445 (E_RNA) where: Base-Base interactions energy: -42.298 where: short stacking energy: -27.412 Base-Backbone interact. energy: -0.075 local terms energy: -68.359109 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -3.976 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -99.426199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.426199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.426199 (E_RNA) where: Base-Base interactions energy: -38.899 where: short stacking energy: -32.082 Base-Backbone interact. energy: -0.205 local terms energy: -60.322826 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_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: -93.036516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.036516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.036516 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -26.356 Base-Backbone interact. energy: -0.039 local terms energy: -60.239753 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -0.727 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: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -82.166623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.166623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.166623 (E_RNA) where: Base-Base interactions energy: -27.501 where: short stacking energy: -23.499 Base-Backbone interact. energy: -0.830 local terms energy: -53.834783 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: 0.539 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -282.134731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.134731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.134731 (E_RNA) where: Base-Base interactions energy: -201.387 where: short stacking energy: -85.128 Base-Backbone interact. energy: 1.183 local terms energy: -81.930757 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -23.363 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: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -273.306684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.306684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.306684 (E_RNA) where: Base-Base interactions energy: -186.063 where: short stacking energy: -78.229 Base-Backbone interact. energy: -0.002 local terms energy: -87.241507 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -25.032 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -275.945889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.945889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.945889 (E_RNA) where: Base-Base interactions energy: -191.626 where: short stacking energy: -75.080 Base-Backbone interact. energy: 0.195 local terms energy: -84.514606 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -21.365 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: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -265.571561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.571561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.571561 (E_RNA) where: Base-Base interactions energy: -177.505 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.029 local terms energy: -88.037288 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -12.437 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -222.587783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.587783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.587783 (E_RNA) where: Base-Base interactions energy: -140.058 where: short stacking energy: -68.040 Base-Backbone interact. energy: -0.017 local terms energy: -82.512347 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -17.924 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -245.658658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.658658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.658658 (E_RNA) where: Base-Base interactions energy: -169.903 where: short stacking energy: -69.350 Base-Backbone interact. energy: -0.010 local terms energy: -75.745267 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -20.446 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: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -117.319271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.319271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.319271 (E_RNA) where: Base-Base interactions energy: -59.684 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.115 local terms energy: -57.520126 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -9.982 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -86.919281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.919281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.919281 (E_RNA) where: Base-Base interactions energy: -32.877 where: short stacking energy: -30.067 Base-Backbone interact. energy: -0.124 local terms energy: -53.918714 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -5.850 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -81.497588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.497588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.497588 (E_RNA) where: Base-Base interactions energy: -32.634 where: short stacking energy: -20.392 Base-Backbone interact. energy: -0.983 local terms energy: -47.880604 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -0.872 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: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -86.279314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.279314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.279314 (E_RNA) where: Base-Base interactions energy: -27.262 where: short stacking energy: -26.618 Base-Backbone interact. energy: -0.141 local terms energy: -58.877082 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -7.621 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -288.629385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.629385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.629385 (E_RNA) where: Base-Base interactions energy: -192.953 where: short stacking energy: -76.610 Base-Backbone interact. energy: -0.004 local terms energy: -95.672383 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -25.199 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: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -275.555527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.555527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.555527 (E_RNA) where: Base-Base interactions energy: -190.569 where: short stacking energy: -82.625 Base-Backbone interact. energy: -0.001 local terms energy: -84.986058 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -22.764 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -275.300199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.300199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.300199 (E_RNA) where: Base-Base interactions energy: -190.025 where: short stacking energy: -79.730 Base-Backbone interact. energy: -0.003 local terms energy: -85.272231 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -25.647 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -257.999055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.999055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.999055 (E_RNA) where: Base-Base interactions energy: -180.094 where: short stacking energy: -74.475 Base-Backbone interact. energy: -0.067 local terms energy: -77.837918 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -20.847 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: 94 Temperature: 1.100000 Total energy: -250.706094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.706094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.706094 (E_RNA) where: Base-Base interactions energy: -176.320 where: short stacking energy: -70.877 Base-Backbone interact. energy: 1.307 local terms energy: -75.693467 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -8.176 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: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -224.641500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.641500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.641500 (E_RNA) where: Base-Base interactions energy: -147.993 where: short stacking energy: -70.283 Base-Backbone interact. energy: -0.097 local terms energy: -76.551164 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -23.230 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -94.680102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.680102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.680102 (E_RNA) where: Base-Base interactions energy: -38.735 where: short stacking energy: -22.990 Base-Backbone interact. energy: -0.405 local terms energy: -55.540475 where: bonds (distance) C4'-P energy: -9.114 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -0.236 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -135.749886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.749886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.749886 (E_RNA) where: Base-Base interactions energy: -76.125 where: short stacking energy: -31.172 Base-Backbone interact. energy: -0.127 local terms energy: -59.498189 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -10.693 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -97.062614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.062614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.062614 (E_RNA) where: Base-Base interactions energy: -42.423 where: short stacking energy: -38.242 Base-Backbone interact. energy: -0.268 local terms energy: -54.371261 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -4.798 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: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -82.190869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.190869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.190869 (E_RNA) where: Base-Base interactions energy: -23.898 where: short stacking energy: -19.485 Base-Backbone interact. energy: -1.161 local terms energy: -57.131566 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -12.335 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -283.643086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.643086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.643086 (E_RNA) where: Base-Base interactions energy: -193.902 where: short stacking energy: -79.318 Base-Backbone interact. energy: -0.885 local terms energy: -88.855555 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -24.312 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -270.841208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.841208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.841208 (E_RNA) where: Base-Base interactions energy: -187.989 where: short stacking energy: -76.670 Base-Backbone interact. energy: -0.594 local terms energy: -82.258453 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -23.748 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -274.826748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.826748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.826748 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.002 local terms energy: -85.376231 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -23.226 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: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -265.737186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.737186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.737186 (E_RNA) where: Base-Base interactions energy: -181.409 where: short stacking energy: -79.728 Base-Backbone interact. energy: -0.002 local terms energy: -84.326077 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -23.840 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -259.417749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.417749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.417749 (E_RNA) where: Base-Base interactions energy: -173.287 where: short stacking energy: -69.540 Base-Backbone interact. energy: -0.175 local terms energy: -85.956095 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -23.924 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: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -217.379944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.379944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.379944 (E_RNA) where: Base-Base interactions energy: -137.827 where: short stacking energy: -63.688 Base-Backbone interact. energy: -0.126 local terms energy: -79.426785 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -16.095 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: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -93.572685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.572685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.572685 (E_RNA) where: Base-Base interactions energy: -31.057 where: short stacking energy: -30.206 Base-Backbone interact. energy: -0.027 local terms energy: -62.489186 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.149 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -91.824209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.824209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.824209 (E_RNA) where: Base-Base interactions energy: -30.885 where: short stacking energy: -25.805 Base-Backbone interact. energy: -1.180 local terms energy: -59.759285 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -3.766 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -85.525781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.525781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.525781 (E_RNA) where: Base-Base interactions energy: -23.823 where: short stacking energy: -23.823 Base-Backbone interact. energy: -0.183 local terms energy: -61.520040 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -7.305 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -88.672105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.672105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.672105 (E_RNA) where: Base-Base interactions energy: -26.653 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.132 local terms energy: -61.887104 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -8.740 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: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -283.833066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.833066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.833066 (E_RNA) where: Base-Base interactions energy: -192.898 where: short stacking energy: -79.116 Base-Backbone interact. energy: -0.004 local terms energy: -90.931076 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -24.800 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -285.643438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.643438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.643438 (E_RNA) where: Base-Base interactions energy: -192.894 where: short stacking energy: -80.085 Base-Backbone interact. energy: -1.279 local terms energy: -91.470366 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -11.194 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -26.256 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: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -273.130214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.130214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.130214 (E_RNA) where: Base-Base interactions energy: -187.269 where: short stacking energy: -76.553 Base-Backbone interact. energy: -0.094 local terms energy: -85.766941 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -23.417 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: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -268.225590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.225590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.225590 (E_RNA) where: Base-Base interactions energy: -187.808 where: short stacking energy: -76.977 Base-Backbone interact. energy: -0.523 local terms energy: -79.893986 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -25.533 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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -271.612978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.612978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.612978 (E_RNA) where: Base-Base interactions energy: -185.068 where: short stacking energy: -81.235 Base-Backbone interact. energy: -0.041 local terms energy: -86.504253 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.713 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: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -214.892706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.892706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.892706 (E_RNA) where: Base-Base interactions energy: -145.528 where: short stacking energy: -65.819 Base-Backbone interact. energy: -0.578 local terms energy: -68.786939 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -18.583 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: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -132.391684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.391684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.391684 (E_RNA) where: Base-Base interactions energy: -67.593 where: short stacking energy: -51.877 Base-Backbone interact. energy: -0.213 local terms energy: -64.585910 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -11.987 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -100.424833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.424833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.424833 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -32.284 Base-Backbone interact. energy: -0.977 local terms energy: -65.739914 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -5.453 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -87.344075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.344075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.344075 (E_RNA) where: Base-Base interactions energy: -26.261 where: short stacking energy: -26.261 Base-Backbone interact. energy: -0.449 local terms energy: -60.634150 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -4.304 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: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -85.160775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.160775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.160775 (E_RNA) where: Base-Base interactions energy: -27.690 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.190 local terms energy: -57.280835 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -0.190 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: 97 Temperature: 0.900000 Total energy: -276.833955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.833955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.833955 (E_RNA) where: Base-Base interactions energy: -193.307 where: short stacking energy: -83.601 Base-Backbone interact. energy: -0.536 local terms energy: -82.991033 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -21.952 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: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -273.867850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.867850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.867850 (E_RNA) where: Base-Base interactions energy: -188.617 where: short stacking energy: -79.106 Base-Backbone interact. energy: -0.002 local terms energy: -85.248855 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -21.666 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -279.052353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.052353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.052353 (E_RNA) where: Base-Base interactions energy: -192.584 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.165 local terms energy: -86.303749 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -24.478 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -260.541155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.541155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.541155 (E_RNA) where: Base-Base interactions energy: -176.102 where: short stacking energy: -72.078 Base-Backbone interact. energy: -0.008 local terms energy: -84.431763 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -20.323 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -265.394064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.394064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.394064 (E_RNA) where: Base-Base interactions energy: -181.334 where: short stacking energy: -70.621 Base-Backbone interact. energy: -0.511 local terms energy: -83.549211 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -20.325 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -217.574291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.574291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.574291 (E_RNA) where: Base-Base interactions energy: -134.326 where: short stacking energy: -65.914 Base-Backbone interact. energy: 2.340 local terms energy: -85.589109 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -14.346 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: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -104.364366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.364366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.364366 (E_RNA) where: Base-Base interactions energy: -56.895 where: short stacking energy: -33.628 Base-Backbone interact. energy: 0.290 local terms energy: -47.759230 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -0.796 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -90.253466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.253466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.253466 (E_RNA) where: Base-Base interactions energy: -39.543 where: short stacking energy: -38.653 Base-Backbone interact. energy: -0.138 local terms energy: -50.572193 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -3.933 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -78.575928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.575928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.575928 (E_RNA) where: Base-Base interactions energy: -31.768 where: short stacking energy: -31.490 Base-Backbone interact. energy: -0.203 local terms energy: -46.605285 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -3.259 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: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -76.821206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.821206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.821206 (E_RNA) where: Base-Base interactions energy: -28.598 where: short stacking energy: -28.506 Base-Backbone interact. energy: -0.105 local terms energy: -48.117595 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -3.721 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: 98 Temperature: 0.900000 Total energy: -276.347289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.347289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.347289 (E_RNA) where: Base-Base interactions energy: -187.912 where: short stacking energy: -79.128 Base-Backbone interact. energy: -0.004 local terms energy: -88.431204 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -22.819 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -276.182130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.182130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.182130 (E_RNA) where: Base-Base interactions energy: -191.226 where: short stacking energy: -78.961 Base-Backbone interact. energy: -0.047 local terms energy: -84.908583 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -12.386 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: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -262.263992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.263992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.263992 (E_RNA) where: Base-Base interactions energy: -176.382 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.607 local terms energy: -85.274970 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -261.968611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.968611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.968611 (E_RNA) where: Base-Base interactions energy: -185.929 where: short stacking energy: -70.339 Base-Backbone interact. energy: -0.039 local terms energy: -76.000937 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -9.826 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -262.403496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.403496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.403496 (E_RNA) where: Base-Base interactions energy: -173.701 where: short stacking energy: -70.721 Base-Backbone interact. energy: -0.002 local terms energy: -88.700283 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -21.907 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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -216.349262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.349262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.349262 (E_RNA) where: Base-Base interactions energy: -151.522 where: short stacking energy: -64.133 Base-Backbone interact. energy: -0.006 local terms energy: -64.821056 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -8.849 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -16.239 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: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -104.101850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.101850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.101850 (E_RNA) where: Base-Base interactions energy: -49.561 where: short stacking energy: -37.898 Base-Backbone interact. energy: 0.570 local terms energy: -55.110872 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -4.947 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -94.211181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.211181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.211181 (E_RNA) where: Base-Base interactions energy: -54.123 where: short stacking energy: -20.157 Base-Backbone interact. energy: -0.757 local terms energy: -39.331458 where: bonds (distance) C4'-P energy: -7.085 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -6.007 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: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -92.745084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.745084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.745084 (E_RNA) where: Base-Base interactions energy: -38.793 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.219 local terms energy: -53.733438 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_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: 98 Temperature: 1.350000 Total energy: -82.807516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.807516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.807516 (E_RNA) where: Base-Base interactions energy: -31.575 where: short stacking energy: -29.134 Base-Backbone interact. energy: -0.137 local terms energy: -51.096420 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -3.090 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -289.742420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.742420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.742420 (E_RNA) where: Base-Base interactions energy: -203.548 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.008 local terms energy: -86.186672 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -24.478 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -277.054320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.054320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.054320 (E_RNA) where: Base-Base interactions energy: -193.114 where: short stacking energy: -78.537 Base-Backbone interact. energy: -0.001 local terms energy: -83.939240 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -25.608 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -281.344197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.344197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.344197 (E_RNA) where: Base-Base interactions energy: -189.055 where: short stacking energy: -81.501 Base-Backbone interact. energy: -0.002 local terms energy: -92.287146 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -25.290 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -263.304502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.304502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.304502 (E_RNA) where: Base-Base interactions energy: -184.029 where: short stacking energy: -74.364 Base-Backbone interact. energy: 0.755 local terms energy: -80.031290 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -22.637 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: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -260.503688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.503688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.503688 (E_RNA) where: Base-Base interactions energy: -178.421 where: short stacking energy: -68.706 Base-Backbone interact. energy: 1.704 local terms energy: -83.787155 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -20.604 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -218.947345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.947345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.947345 (E_RNA) where: Base-Base interactions energy: -151.226 where: short stacking energy: -69.165 Base-Backbone interact. energy: -0.019 local terms energy: -67.702211 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -20.059 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -106.541294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.541294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.541294 (E_RNA) where: Base-Base interactions energy: -57.403 where: short stacking energy: -28.513 Base-Backbone interact. energy: -0.266 local terms energy: -48.872880 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: 2.978 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -101.708430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.708430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.708430 (E_RNA) where: Base-Base interactions energy: -55.100 where: short stacking energy: -27.633 Base-Backbone interact. energy: -1.328 local terms energy: -45.280384 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -1.610 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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -117.306716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.306716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.306716 (E_RNA) where: Base-Base interactions energy: -69.762 where: short stacking energy: -32.772 Base-Backbone interact. energy: -0.255 local terms energy: -47.289946 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -5.347 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: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -81.548923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.548923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.548923 (E_RNA) where: Base-Base interactions energy: -29.383 where: short stacking energy: -23.069 Base-Backbone interact. energy: -0.149 local terms energy: -52.017250 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -1.664 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -289.605875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.605875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.605875 (E_RNA) where: Base-Base interactions energy: -203.176 where: short stacking energy: -85.172 Base-Backbone interact. energy: -0.414 local terms energy: -86.015781 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -23.759 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: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -277.632557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.632557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.632557 (E_RNA) where: Base-Base interactions energy: -192.365 where: short stacking energy: -77.239 Base-Backbone interact. energy: -0.391 local terms energy: -84.876590 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -17.889 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -272.108323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.108323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.108323 (E_RNA) where: Base-Base interactions energy: -185.333 where: short stacking energy: -75.110 Base-Backbone interact. energy: -0.788 local terms energy: -85.987068 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -25.376 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -259.776227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.776227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.776227 (E_RNA) where: Base-Base interactions energy: -177.260 where: short stacking energy: -74.909 Base-Backbone interact. energy: -0.000 local terms energy: -82.515910 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -23.904 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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -223.420869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.420869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.420869 (E_RNA) where: Base-Base interactions energy: -146.830 where: short stacking energy: -55.026 Base-Backbone interact. energy: -0.230 local terms energy: -76.361491 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -19.389 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -257.965406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.965406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.965406 (E_RNA) where: Base-Base interactions energy: -180.389 where: short stacking energy: -76.529 Base-Backbone interact. energy: -0.004 local terms energy: -77.572296 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -20.606 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -191.249318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.249318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.249318 (E_RNA) where: Base-Base interactions energy: -121.465 where: short stacking energy: -45.477 Base-Backbone interact. energy: -0.540 local terms energy: -69.243946 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -6.837 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -92.724892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.724892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.724892 (E_RNA) where: Base-Base interactions energy: -46.947 where: short stacking energy: -18.791 Base-Backbone interact. energy: 1.933 local terms energy: -47.710662 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -9.030 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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -84.854994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.854994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.854994 (E_RNA) where: Base-Base interactions energy: -33.356 where: short stacking energy: -31.153 Base-Backbone interact. energy: 0.237 local terms energy: -51.735348 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -9.641 flat angles P-C4'-P energy: -7.920 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: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -78.064698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.064698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.064698 (E_RNA) where: Base-Base interactions energy: -34.685 where: short stacking energy: -25.676 Base-Backbone interact. energy: -0.508 local terms energy: -42.872559 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -2.195 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -284.018608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.018608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.018608 (E_RNA) where: Base-Base interactions energy: -192.646 where: short stacking energy: -71.446 Base-Backbone interact. energy: -0.246 local terms energy: -91.126718 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -23.645 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -283.526392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526392 (E_RNA) where: Base-Base interactions energy: -190.005 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.004 local terms energy: -93.517741 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -23.930 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -253.058878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.058878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.058878 (E_RNA) where: Base-Base interactions energy: -162.608 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.002 local terms energy: -90.449157 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -19.904 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -263.625465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.625465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.625465 (E_RNA) where: Base-Base interactions energy: -178.249 where: short stacking energy: -74.015 Base-Backbone interact. energy: 0.124 local terms energy: -85.501102 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -23.285 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -247.298183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.298183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.298183 (E_RNA) where: Base-Base interactions energy: -170.881 where: short stacking energy: -65.111 Base-Backbone interact. energy: 0.112 local terms energy: -76.528960 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -19.592 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -268.143528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.143528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.143528 (E_RNA) where: Base-Base interactions energy: -180.720 where: short stacking energy: -78.120 Base-Backbone interact. energy: 2.489 local terms energy: -89.913027 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -22.393 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -210.716663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.716663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.716663 (E_RNA) where: Base-Base interactions energy: -144.740 where: short stacking energy: -71.292 Base-Backbone interact. energy: -0.063 local terms energy: -65.913225 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -18.279 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -91.417730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.417730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.417730 (E_RNA) where: Base-Base interactions energy: -44.914 where: short stacking energy: -28.859 Base-Backbone interact. energy: 0.391 local terms energy: -46.894186 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: 0.012 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: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -95.826456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.826456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.826456 (E_RNA) where: Base-Base interactions energy: -38.885 where: short stacking energy: -26.285 Base-Backbone interact. energy: -0.118 local terms energy: -56.822966 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -2.260 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: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -96.623197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.623197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.623197 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.048 local terms energy: -55.752810 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -5.275 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -2.521 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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -282.315661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.315661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.315661 (E_RNA) where: Base-Base interactions energy: -190.065 where: short stacking energy: -84.282 Base-Backbone interact. energy: -0.002 local terms energy: -92.247975 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -14.008 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: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -276.131345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.131345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.131345 (E_RNA) where: Base-Base interactions energy: -189.913 where: short stacking energy: -77.864 Base-Backbone interact. energy: -0.029 local terms energy: -86.189860 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -25.439 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -274.868923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.868923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.868923 (E_RNA) where: Base-Base interactions energy: -185.307 where: short stacking energy: -80.440 Base-Backbone interact. energy: 0.393 local terms energy: -89.955029 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -21.867 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -261.793917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.793917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.793917 (E_RNA) where: Base-Base interactions energy: -186.286 where: short stacking energy: -75.133 Base-Backbone interact. energy: -0.801 local terms energy: -74.707083 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -21.779 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -244.571035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.571035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.571035 (E_RNA) where: Base-Base interactions energy: -165.601 where: short stacking energy: -70.914 Base-Backbone interact. energy: -0.879 local terms energy: -78.091146 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -19.282 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -255.139691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.139691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.139691 (E_RNA) where: Base-Base interactions energy: -164.137 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.064 local terms energy: -90.938679 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.879 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -216.110295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.110295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.110295 (E_RNA) where: Base-Base interactions energy: -136.259 where: short stacking energy: -62.884 Base-Backbone interact. energy: -0.002 local terms energy: -79.849214 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -17.663 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -135.890629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.890629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.890629 (E_RNA) where: Base-Base interactions energy: -84.323 where: short stacking energy: -37.197 Base-Backbone interact. energy: -0.202 local terms energy: -51.366081 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -9.153 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -86.638289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.638289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.638289 (E_RNA) where: Base-Base interactions energy: -25.352 where: short stacking energy: -25.352 Base-Backbone interact. energy: -0.038 local terms energy: -61.247534 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -8.506 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -89.839365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.839365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.839365 (E_RNA) where: Base-Base interactions energy: -29.985 where: short stacking energy: -22.927 Base-Backbone interact. energy: -0.276 local terms energy: -59.578857 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -288.226320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.226320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.226320 (E_RNA) where: Base-Base interactions energy: -191.924 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.002 local terms energy: -96.300318 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -270.761496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.761496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.761496 (E_RNA) where: Base-Base interactions energy: -183.759 where: short stacking energy: -80.636 Base-Backbone interact. energy: -0.122 local terms energy: -86.880573 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -22.146 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: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -276.211853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.211853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.211853 (E_RNA) where: Base-Base interactions energy: -190.093 where: short stacking energy: -79.640 Base-Backbone interact. energy: -0.576 local terms energy: -85.543374 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -26.542 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -259.101893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.101893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.101893 (E_RNA) where: Base-Base interactions energy: -170.733 where: short stacking energy: -72.005 Base-Backbone interact. energy: 1.664 local terms energy: -90.032212 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -19.962 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: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -249.107114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.107114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.107114 (E_RNA) where: Base-Base interactions energy: -172.342 where: short stacking energy: -72.861 Base-Backbone interact. energy: 1.355 local terms energy: -78.120707 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -6.874 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: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -218.716419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.716419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.716419 (E_RNA) where: Base-Base interactions energy: -130.432 where: short stacking energy: -62.227 Base-Backbone interact. energy: -0.012 local terms energy: -88.272536 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -24.080 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -238.605546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.605546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.605546 (E_RNA) where: Base-Base interactions energy: -165.544 where: short stacking energy: -63.287 Base-Backbone interact. energy: -0.001 local terms energy: -73.060107 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -15.788 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -171.570499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.570499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.570499 (E_RNA) where: Base-Base interactions energy: -104.907 where: short stacking energy: -41.789 Base-Backbone interact. energy: -0.165 local terms energy: -66.498343 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -6.997 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: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -81.812378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.812378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.812378 (E_RNA) where: Base-Base interactions energy: -31.029 where: short stacking energy: -31.029 Base-Backbone interact. energy: -0.447 local terms energy: -50.335718 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -6.489 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -2.502 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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -89.483390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.483390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.483390 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -29.896 Base-Backbone interact. energy: -0.202 local terms energy: -56.523467 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -4.418 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: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -285.294712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.294712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.294712 (E_RNA) where: Base-Base interactions energy: -192.650 where: short stacking energy: -78.735 Base-Backbone interact. energy: -0.011 local terms energy: -92.633436 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -23.187 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: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -279.162604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.162604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.162604 (E_RNA) where: Base-Base interactions energy: -197.800 where: short stacking energy: -76.884 Base-Backbone interact. energy: -0.661 local terms energy: -80.701293 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -11.031 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: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -268.740338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.740338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.740338 (E_RNA) where: Base-Base interactions energy: -184.550 where: short stacking energy: -78.848 Base-Backbone interact. energy: -0.635 local terms energy: -83.555752 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -23.901 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -268.944286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.944286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.944286 (E_RNA) where: Base-Base interactions energy: -176.741 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.268 local terms energy: -91.934838 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -15.726 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -249.981445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.981445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.981445 (E_RNA) where: Base-Base interactions energy: -167.383 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.014 local terms energy: -82.583795 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -20.791 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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -212.512007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.512007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.512007 (E_RNA) where: Base-Base interactions energy: -135.905 where: short stacking energy: -49.030 Base-Backbone interact. energy: 2.556 local terms energy: -79.163432 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -14.994 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -238.057537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.057537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.057537 (E_RNA) where: Base-Base interactions energy: -159.000 where: short stacking energy: -61.826 Base-Backbone interact. energy: 0.020 local terms energy: -79.076942 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -9.629 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: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -173.773128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.773128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.773128 (E_RNA) where: Base-Base interactions energy: -111.069 where: short stacking energy: -44.904 Base-Backbone interact. energy: -0.004 local terms energy: -62.700960 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -7.244 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: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -88.252669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.252669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.252669 (E_RNA) where: Base-Base interactions energy: -30.649 where: short stacking energy: -28.310 Base-Backbone interact. energy: -0.230 local terms energy: -57.374232 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_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: -83.500500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.500500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.500500 (E_RNA) where: Base-Base interactions energy: -33.804 where: short stacking energy: -24.578 Base-Backbone interact. energy: 1.622 local terms energy: -51.318666 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -0.187 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: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -275.148229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.148229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.148229 (E_RNA) where: Base-Base interactions energy: -189.200 where: short stacking energy: -78.290 Base-Backbone interact. energy: -0.260 local terms energy: -85.688171 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -22.170 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -276.514112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.514112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.514112 (E_RNA) where: Base-Base interactions energy: -194.222 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.002 local terms energy: -82.290307 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -23.356 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: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -265.022664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.022664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.022664 (E_RNA) where: Base-Base interactions energy: -186.216 where: short stacking energy: -75.317 Base-Backbone interact. energy: -0.002 local terms energy: -78.804406 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -22.943 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -261.538388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.538388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.538388 (E_RNA) where: Base-Base interactions energy: -180.029 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.111 local terms energy: -81.397922 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -12.539 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -240.194360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.194360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.194360 (E_RNA) where: Base-Base interactions energy: -168.876 where: short stacking energy: -66.522 Base-Backbone interact. energy: 0.242 local terms energy: -71.560838 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -14.963 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -240.590848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.590848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.590848 (E_RNA) where: Base-Base interactions energy: -163.143 where: short stacking energy: -70.001 Base-Backbone interact. energy: 1.322 local terms energy: -78.770018 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -19.532 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -209.262228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.262228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.262228 (E_RNA) where: Base-Base interactions energy: -137.388 where: short stacking energy: -58.842 Base-Backbone interact. energy: 0.181 local terms energy: -72.055256 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -16.050 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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -164.695548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.695548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.695548 (E_RNA) where: Base-Base interactions energy: -94.455 where: short stacking energy: -30.335 Base-Backbone interact. energy: -0.094 local terms energy: -70.146011 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -8.140 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -86.197341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.197341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.197341 (E_RNA) where: Base-Base interactions energy: -24.972 where: short stacking energy: -25.952 Base-Backbone interact. energy: -0.168 local terms energy: -61.056673 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -2.133 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: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -85.814076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.814076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.814076 (E_RNA) where: Base-Base interactions energy: -23.726 where: short stacking energy: -25.174 Base-Backbone interact. energy: -0.215 local terms energy: -61.872269 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -3.566 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: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -284.897972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.897972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.897972 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -80.621 Base-Backbone interact. energy: -0.003 local terms energy: -86.782643 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -25.437 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -274.491283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.491283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.491283 (E_RNA) where: Base-Base interactions energy: -183.430 where: short stacking energy: -72.350 Base-Backbone interact. energy: -0.647 local terms energy: -90.413771 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -23.790 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: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -272.683883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.683883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.683883 (E_RNA) where: Base-Base interactions energy: -188.944 where: short stacking energy: -69.835 Base-Backbone interact. energy: 0.667 local terms energy: -84.407019 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -20.912 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -275.291039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.291039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.291039 (E_RNA) where: Base-Base interactions energy: -189.823 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.105 local terms energy: -85.362496 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -23.951 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: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -249.962032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.962032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.962032 (E_RNA) where: Base-Base interactions energy: -173.351 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.101 local terms energy: -76.509762 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -18.074 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -236.955654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.955654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.955654 (E_RNA) where: Base-Base interactions energy: -164.932 where: short stacking energy: -58.928 Base-Backbone interact. energy: 0.248 local terms energy: -72.271725 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -16.527 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: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -179.948443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.948443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.948443 (E_RNA) where: Base-Base interactions energy: -112.120 where: short stacking energy: -53.886 Base-Backbone interact. energy: -0.210 local terms energy: -67.618648 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -3.665 tors. eta vs tors. theta energy: -12.769 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -200.402633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.402633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.402633 (E_RNA) where: Base-Base interactions energy: -125.390 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.025 local terms energy: -74.987686 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -8.556 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -16.874 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: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -88.651842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.651842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.651842 (E_RNA) where: Base-Base interactions energy: -30.757 where: short stacking energy: -28.677 Base-Backbone interact. energy: 0.103 local terms energy: -57.998491 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -9.203 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -81.595052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.595052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.595052 (E_RNA) where: Base-Base interactions energy: -29.503 where: short stacking energy: -27.039 Base-Backbone interact. energy: -0.246 local terms energy: -51.845810 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -2.958 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -282.365115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.365115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.365115 (E_RNA) where: Base-Base interactions energy: -191.048 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.000 local terms energy: -91.316612 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -27.130 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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -270.593224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.593224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.593224 (E_RNA) where: Base-Base interactions energy: -189.996 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.057 local terms energy: -80.539946 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -8.745 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: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -273.738887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.738887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.738887 (E_RNA) where: Base-Base interactions energy: -185.500 where: short stacking energy: -77.326 Base-Backbone interact. energy: -0.941 local terms energy: -87.297862 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -24.329 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -260.272427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.272427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.272427 (E_RNA) where: Base-Base interactions energy: -182.109 where: short stacking energy: -71.915 Base-Backbone interact. energy: -0.009 local terms energy: -78.153606 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -21.043 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -253.469666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.469666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.469666 (E_RNA) where: Base-Base interactions energy: -170.975 where: short stacking energy: -69.642 Base-Backbone interact. energy: -0.047 local terms energy: -82.447521 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -23.739 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -241.075935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.075935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.075935 (E_RNA) where: Base-Base interactions energy: -168.650 where: short stacking energy: -66.514 Base-Backbone interact. energy: -0.039 local terms energy: -72.387045 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -11.827 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: 107 Temperature: 1.200000 Total energy: -185.675482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.675482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.675482 (E_RNA) where: Base-Base interactions energy: -120.815 where: short stacking energy: -47.435 Base-Backbone interact. energy: -0.254 local terms energy: -64.605985 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -8.797 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: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -206.494596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.494596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.494596 (E_RNA) where: Base-Base interactions energy: -134.112 where: short stacking energy: -50.147 Base-Backbone interact. energy: -0.004 local terms energy: -72.378854 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -20.012 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: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -99.783407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.783407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.783407 (E_RNA) where: Base-Base interactions energy: -43.390 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.249 local terms energy: -56.143988 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -10.695 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -83.698062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.698062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.698062 (E_RNA) where: Base-Base interactions energy: -32.942 where: short stacking energy: -30.333 Base-Backbone interact. energy: -0.218 local terms energy: -50.537677 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -9.178 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: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -275.961911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.961911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.961911 (E_RNA) where: Base-Base interactions energy: -186.412 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.042 local terms energy: -89.507783 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -19.989 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: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -277.651057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.651057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.651057 (E_RNA) where: Base-Base interactions energy: -197.463 where: short stacking energy: -78.558 Base-Backbone interact. energy: -0.090 local terms energy: -80.097896 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -24.498 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -269.452512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.452512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.452512 (E_RNA) where: Base-Base interactions energy: -182.003 where: short stacking energy: -72.646 Base-Backbone interact. energy: -0.253 local terms energy: -87.196501 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -23.256 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: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -267.583757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.583757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.583757 (E_RNA) where: Base-Base interactions energy: -195.701 where: short stacking energy: -82.572 Base-Backbone interact. energy: 2.563 local terms energy: -74.444983 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -22.700 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -248.850580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.850580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.850580 (E_RNA) where: Base-Base interactions energy: -162.703 where: short stacking energy: -71.927 Base-Backbone interact. energy: -0.025 local terms energy: -86.122758 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -21.701 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -244.576676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.576676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.576676 (E_RNA) where: Base-Base interactions energy: -172.577 where: short stacking energy: -69.181 Base-Backbone interact. energy: -0.378 local terms energy: -71.621571 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -17.097 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -212.330393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.330393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.330393 (E_RNA) where: Base-Base interactions energy: -144.490 where: short stacking energy: -60.508 Base-Backbone interact. energy: -0.468 local terms energy: -67.372270 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -7.030 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: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -182.356940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.356940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.356940 (E_RNA) where: Base-Base interactions energy: -121.373 where: short stacking energy: -51.713 Base-Backbone interact. energy: -0.127 local terms energy: -60.856827 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -11.072 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -87.455948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.455948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.455948 (E_RNA) where: Base-Base interactions energy: -28.099 where: short stacking energy: -28.099 Base-Backbone interact. energy: 0.144 local terms energy: -59.500941 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -0.928 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: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -83.051512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.051512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.051512 (E_RNA) where: Base-Base interactions energy: -31.223 where: short stacking energy: -23.324 Base-Backbone interact. energy: -0.234 local terms energy: -51.594947 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -3.989 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: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -279.069953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.069953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.069953 (E_RNA) where: Base-Base interactions energy: -190.832 where: short stacking energy: -72.562 Base-Backbone interact. energy: -0.393 local terms energy: -87.844769 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -17.472 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -275.838268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.838268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.838268 (E_RNA) where: Base-Base interactions energy: -187.761 where: short stacking energy: -75.684 Base-Backbone interact. energy: 1.307 local terms energy: -89.384241 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -23.999 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -274.959443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.959443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.959443 (E_RNA) where: Base-Base interactions energy: -192.483 where: short stacking energy: -78.128 Base-Backbone interact. energy: -0.202 local terms energy: -82.275198 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -25.468 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -265.112001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.112001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.112001 (E_RNA) where: Base-Base interactions energy: -175.194 where: short stacking energy: -67.721 Base-Backbone interact. energy: -0.415 local terms energy: -89.503330 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -23.872 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -257.078711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.078711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.078711 (E_RNA) where: Base-Base interactions energy: -171.440 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.297 local terms energy: -85.341679 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -21.635 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: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -210.088626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.088626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.088626 (E_RNA) where: Base-Base interactions energy: -140.519 where: short stacking energy: -50.702 Base-Backbone interact. energy: 0.980 local terms energy: -70.549482 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -19.559 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -231.446849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.446849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.446849 (E_RNA) where: Base-Base interactions energy: -162.670 where: short stacking energy: -64.919 Base-Backbone interact. energy: -0.036 local terms energy: -68.739914 where: bonds (distance) C4'-P energy: -9.563 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -18.556 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -92.124976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.124976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.124976 (E_RNA) where: Base-Base interactions energy: -31.720 where: short stacking energy: -24.800 Base-Backbone interact. energy: -0.790 local terms energy: -59.615045 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: 2.581 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: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -148.930258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.930258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.930258 (E_RNA) where: Base-Base interactions energy: -87.239 where: short stacking energy: -40.325 Base-Backbone interact. energy: -0.002 local terms energy: -61.688813 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -7.010 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: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -78.122550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.122550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.122550 (E_RNA) where: Base-Base interactions energy: -36.195 where: short stacking energy: -23.499 Base-Backbone interact. energy: 0.461 local terms energy: -42.388106 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -9.998 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: 6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -283.761956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.761956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.761956 (E_RNA) where: Base-Base interactions energy: -197.511 where: short stacking energy: -83.665 Base-Backbone interact. energy: -0.396 local terms energy: -85.855735 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -25.999 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: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -272.746274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.746274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.746274 (E_RNA) where: Base-Base interactions energy: -196.433 where: short stacking energy: -75.361 Base-Backbone interact. energy: -0.191 local terms energy: -76.122118 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -17.966 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -265.300290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.300290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.300290 (E_RNA) where: Base-Base interactions energy: -183.990 where: short stacking energy: -87.347 Base-Backbone interact. energy: -0.004 local terms energy: -81.306566 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -23.940 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: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -265.233104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.233104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.233104 (E_RNA) where: Base-Base interactions energy: -180.471 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.003 local terms energy: -84.758969 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -22.252 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: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -253.569604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.569604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.569604 (E_RNA) where: Base-Base interactions energy: -172.633 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.016 local terms energy: -80.920171 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -21.397 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -218.706982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.706982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.706982 (E_RNA) where: Base-Base interactions energy: -140.891 where: short stacking energy: -59.319 Base-Backbone interact. energy: -1.563 local terms energy: -76.252871 where: bonds (distance) C4'-P energy: -6.758 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -19.955 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -230.584016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.584016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.584016 (E_RNA) where: Base-Base interactions energy: -151.831 where: short stacking energy: -61.596 Base-Backbone interact. energy: -0.644 local terms energy: -78.109104 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -20.813 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: 110 Temperature: 1.250000 Total energy: -92.998383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.998383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.998383 (E_RNA) where: Base-Base interactions energy: -38.040 where: short stacking energy: -38.040 Base-Backbone interact. energy: -1.194 local terms energy: -53.764319 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -4.603 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -164.044520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.044520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.044520 (E_RNA) where: Base-Base interactions energy: -101.980 where: short stacking energy: -42.315 Base-Backbone interact. energy: -0.521 local terms energy: -61.543589 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -11.000 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -83.307246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.307246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.307246 (E_RNA) where: Base-Base interactions energy: -35.640 where: short stacking energy: -27.011 Base-Backbone interact. energy: -0.535 local terms energy: -47.131775 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -0.935 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -289.972189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.972189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.972189 (E_RNA) where: Base-Base interactions energy: -197.767 where: short stacking energy: -80.152 Base-Backbone interact. energy: -0.179 local terms energy: -92.026015 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -23.918 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -273.626147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.626147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.626147 (E_RNA) where: Base-Base interactions energy: -189.136 where: short stacking energy: -70.921 Base-Backbone interact. energy: -0.043 local terms energy: -84.447771 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -22.103 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -268.129643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.129643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.129643 (E_RNA) where: Base-Base interactions energy: -181.043 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.042 local terms energy: -87.044550 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -23.967 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: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -270.346590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.346590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.346590 (E_RNA) where: Base-Base interactions energy: -181.979 where: short stacking energy: -73.957 Base-Backbone interact. energy: -0.015 local terms energy: -88.352527 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -23.125 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: 111 Temperature: 1.100000 Total energy: -261.047790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.047790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.047790 (E_RNA) where: Base-Base interactions energy: -179.280 where: short stacking energy: -75.707 Base-Backbone interact. energy: -0.003 local terms energy: -81.764946 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -24.930 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -249.515579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.515579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.515579 (E_RNA) where: Base-Base interactions energy: -168.606 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.372 local terms energy: -80.537585 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -19.369 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -213.663534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.663534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.663534 (E_RNA) where: Base-Base interactions energy: -141.365 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.204 local terms energy: -72.094205 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -16.840 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: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -231.924258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.924258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.924258 (E_RNA) where: Base-Base interactions energy: -159.552 where: short stacking energy: -61.197 Base-Backbone interact. energy: 0.112 local terms energy: -72.484810 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -14.963 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: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -85.858760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.858760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.858760 (E_RNA) where: Base-Base interactions energy: -39.229 where: short stacking energy: -33.018 Base-Backbone interact. energy: -0.006 local terms energy: -46.623354 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -5.451 flat angles P-C4'-P energy: -1.630 tors. eta vs tors. theta energy: -8.792 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: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -82.491959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.491959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.491959 (E_RNA) where: Base-Base interactions energy: -27.158 where: short stacking energy: -26.892 Base-Backbone interact. energy: -0.122 local terms energy: -55.212209 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -0.694 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -279.959553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.959553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.959553 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -81.664 Base-Backbone interact. energy: -0.005 local terms energy: -85.963264 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -24.083 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -274.565630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.565630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.565630 (E_RNA) where: Base-Base interactions energy: -178.761 where: short stacking energy: -75.761 Base-Backbone interact. energy: -0.636 local terms energy: -95.167821 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -23.532 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -278.662846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.662846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.662846 (E_RNA) where: Base-Base interactions energy: -186.900 where: short stacking energy: -81.780 Base-Backbone interact. energy: -0.002 local terms energy: -91.760538 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -21.923 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -242.506952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.506952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.506952 (E_RNA) where: Base-Base interactions energy: -174.638 where: short stacking energy: -73.890 Base-Backbone interact. energy: -0.190 local terms energy: -67.678998 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -2.296 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: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -247.688479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.688479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.688479 (E_RNA) where: Base-Base interactions energy: -172.328 where: short stacking energy: -65.562 Base-Backbone interact. energy: 0.747 local terms energy: -76.107426 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -16.245 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -246.412629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.412629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.412629 (E_RNA) where: Base-Base interactions energy: -174.798 where: short stacking energy: -70.712 Base-Backbone interact. energy: -0.139 local terms energy: -71.475553 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -20.004 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -242.113337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.113337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.113337 (E_RNA) where: Base-Base interactions energy: -162.360 where: short stacking energy: -67.704 Base-Backbone interact. energy: -0.001 local terms energy: -79.752308 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -19.073 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -203.896569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.896569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.896569 (E_RNA) where: Base-Base interactions energy: -125.694 where: short stacking energy: -54.552 Base-Backbone interact. energy: -0.001 local terms energy: -78.202147 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -14.403 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: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -83.582349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.582349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.582349 (E_RNA) where: Base-Base interactions energy: -23.440 where: short stacking energy: -23.440 Base-Backbone interact. energy: -0.254 local terms energy: -59.888127 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -0.883 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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -80.808560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.808560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.808560 (E_RNA) where: Base-Base interactions energy: -25.646 where: short stacking energy: -25.646 Base-Backbone interact. energy: -0.048 local terms energy: -55.114706 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -6.308 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -287.839696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.839696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.839696 (E_RNA) where: Base-Base interactions energy: -198.859 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.007 local terms energy: -88.973346 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -8.825 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: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -279.204250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.204250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.204250 (E_RNA) where: Base-Base interactions energy: -189.596 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.505 local terms energy: -89.103349 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -25.055 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -279.412989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.412989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.412989 (E_RNA) where: Base-Base interactions energy: -198.583 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.370 local terms energy: -80.459632 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -24.245 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -267.693960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.693960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.693960 (E_RNA) where: Base-Base interactions energy: -185.691 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.002 local terms energy: -82.001012 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -23.242 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -245.522333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.522333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.522333 (E_RNA) where: Base-Base interactions energy: -166.067 where: short stacking energy: -62.612 Base-Backbone interact. energy: 0.207 local terms energy: -79.662515 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -19.903 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -206.365922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.365922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.365922 (E_RNA) where: Base-Base interactions energy: -131.340 where: short stacking energy: -55.540 Base-Backbone interact. energy: -0.031 local terms energy: -74.994799 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -13.667 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: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -232.735294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.735294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.735294 (E_RNA) where: Base-Base interactions energy: -157.162 where: short stacking energy: -60.643 Base-Backbone interact. energy: -0.007 local terms energy: -75.565574 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -19.813 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: 113 Temperature: 1.250000 Total energy: -199.798351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.798351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.798351 (E_RNA) where: Base-Base interactions energy: -132.306 where: short stacking energy: -51.318 Base-Backbone interact. energy: -0.143 local terms energy: -67.348493 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -11.957 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: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -80.011884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.011884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.011884 (E_RNA) where: Base-Base interactions energy: -21.605 where: short stacking energy: -21.605 Base-Backbone interact. energy: 0.593 local terms energy: -58.999890 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -10.048 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: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -81.497041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.497041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.497041 (E_RNA) where: Base-Base interactions energy: -25.871 where: short stacking energy: -23.267 Base-Backbone interact. energy: -0.278 local terms energy: -55.348304 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -5.478 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: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -287.251594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.251594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.251594 (E_RNA) where: Base-Base interactions energy: -197.359 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.024 local terms energy: -89.867866 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -24.806 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: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -274.966535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.966535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.966535 (E_RNA) where: Base-Base interactions energy: -191.628 where: short stacking energy: -82.226 Base-Backbone interact. energy: -0.167 local terms energy: -83.171004 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -24.895 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -265.116330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.116330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.116330 (E_RNA) where: Base-Base interactions energy: -185.439 where: short stacking energy: -70.651 Base-Backbone interact. energy: -1.260 local terms energy: -78.417333 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -19.946 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: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -256.642615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.642615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.642615 (E_RNA) where: Base-Base interactions energy: -174.453 where: short stacking energy: -72.783 Base-Backbone interact. energy: -0.128 local terms energy: -82.061564 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -20.284 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -243.858054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.858054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.858054 (E_RNA) where: Base-Base interactions energy: -159.243 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.414 local terms energy: -84.201568 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -18.515 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -223.976121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.976121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.976121 (E_RNA) where: Base-Base interactions energy: -153.291 where: short stacking energy: -53.522 Base-Backbone interact. energy: -0.442 local terms energy: -70.242858 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -17.202 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -230.571491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.571491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.571491 (E_RNA) where: Base-Base interactions energy: -155.299 where: short stacking energy: -62.609 Base-Backbone interact. energy: -0.002 local terms energy: -75.270481 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -18.581 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -188.003541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.003541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.003541 (E_RNA) where: Base-Base interactions energy: -118.298 where: short stacking energy: -61.740 Base-Backbone interact. energy: -0.209 local terms energy: -69.496333 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -16.337 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -81.708974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.708974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.708974 (E_RNA) where: Base-Base interactions energy: -27.172 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.306 local terms energy: -54.230664 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -2.072 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: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -95.839905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.839905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.839905 (E_RNA) where: Base-Base interactions energy: -41.587 where: short stacking energy: -36.383 Base-Backbone interact. energy: 0.270 local terms energy: -54.522707 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -8.732 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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -279.339641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.339641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.339641 (E_RNA) where: Base-Base interactions energy: -194.000 where: short stacking energy: -83.208 Base-Backbone interact. energy: -0.472 local terms energy: -84.867396 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -24.229 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: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -268.886730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.886730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.886730 (E_RNA) where: Base-Base interactions energy: -188.115 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.044 local terms energy: -80.727344 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -19.433 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -268.718662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.718662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.718662 (E_RNA) where: Base-Base interactions energy: -183.673 where: short stacking energy: -72.684 Base-Backbone interact. energy: -0.129 local terms energy: -84.916461 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -23.196 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -239.703481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.703481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.703481 (E_RNA) where: Base-Base interactions energy: -161.406 where: short stacking energy: -63.742 Base-Backbone interact. energy: 1.522 local terms energy: -79.820207 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -17.138 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -249.634330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.634330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.634330 (E_RNA) where: Base-Base interactions energy: -171.041 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.138 local terms energy: -78.455282 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.472 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -246.245720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.245720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.245720 (E_RNA) where: Base-Base interactions energy: -166.204 where: short stacking energy: -69.328 Base-Backbone interact. energy: -0.040 local terms energy: -80.002111 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -21.588 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: 115 Temperature: 1.200000 Total energy: -212.110869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.110869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.110869 (E_RNA) where: Base-Base interactions energy: -143.290 where: short stacking energy: -61.472 Base-Backbone interact. energy: -0.219 local terms energy: -68.602135 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -14.972 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -143.077507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.077507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.077507 (E_RNA) where: Base-Base interactions energy: -99.650 where: short stacking energy: -32.894 Base-Backbone interact. energy: -0.153 local terms energy: -43.274280 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -8.971 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -6.902 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -94.941688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.941688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.941688 (E_RNA) where: Base-Base interactions energy: -39.081 where: short stacking energy: -33.945 Base-Backbone interact. energy: -0.120 local terms energy: -55.740650 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -5.778 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: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -84.023701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.023701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.023701 (E_RNA) where: Base-Base interactions energy: -33.742 where: short stacking energy: -33.576 Base-Backbone interact. energy: 0.466 local terms energy: -50.747836 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -5.006 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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -284.987467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.987467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.987467 (E_RNA) where: Base-Base interactions energy: -201.748 where: short stacking energy: -84.845 Base-Backbone interact. energy: -0.002 local terms energy: -83.237787 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -21.812 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: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -274.243142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.243142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.243142 (E_RNA) where: Base-Base interactions energy: -188.029 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.636 local terms energy: -85.578303 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -23.883 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -240.814297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.814297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.814297 (E_RNA) where: Base-Base interactions energy: -160.098 where: short stacking energy: -62.863 Base-Backbone interact. energy: 0.981 local terms energy: -81.696997 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -15.461 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -270.597232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.597232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.597232 (E_RNA) where: Base-Base interactions energy: -182.814 where: short stacking energy: -75.503 Base-Backbone interact. energy: -0.723 local terms energy: -87.059749 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -22.807 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -247.017396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.017396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.017396 (E_RNA) where: Base-Base interactions energy: -175.317 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.060 local terms energy: -71.639885 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -16.779 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -243.632483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.632483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.632483 (E_RNA) where: Base-Base interactions energy: -169.125 where: short stacking energy: -64.957 Base-Backbone interact. energy: -0.002 local terms energy: -74.505053 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -16.287 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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -99.908934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.908934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.908934 (E_RNA) where: Base-Base interactions energy: -57.212 where: short stacking energy: -17.533 Base-Backbone interact. energy: 3.003 local terms energy: -45.700282 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: 2.147 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: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -221.693878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.693878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.693878 (E_RNA) where: Base-Base interactions energy: -156.212 where: short stacking energy: -59.482 Base-Backbone interact. energy: -0.142 local terms energy: -65.339756 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -4.973 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: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -93.539570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.539570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.539570 (E_RNA) where: Base-Base interactions energy: -38.023 where: short stacking energy: -38.023 Base-Backbone interact. energy: -0.112 local terms energy: -55.404468 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -2.060 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: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -114.733048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.733048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.733048 (E_RNA) where: Base-Base interactions energy: -47.343 where: short stacking energy: -47.343 Base-Backbone interact. energy: -0.127 local terms energy: -67.262897 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -11.325 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -281.301475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.301475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.301475 (E_RNA) where: Base-Base interactions energy: -193.570 where: short stacking energy: -76.578 Base-Backbone interact. energy: -0.036 local terms energy: -87.695522 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -23.984 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -250.108146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.108146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.108146 (E_RNA) where: Base-Base interactions energy: -172.726 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.047 local terms energy: -77.335301 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -16.699 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -269.229475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.229475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.229475 (E_RNA) where: Base-Base interactions energy: -185.142 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.296 local terms energy: -83.790766 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -25.120 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -260.980695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.980695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.980695 (E_RNA) where: Base-Base interactions energy: -181.941 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.026 local terms energy: -79.013628 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -19.884 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -254.060058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.060058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.060058 (E_RNA) where: Base-Base interactions energy: -172.526 where: short stacking energy: -70.187 Base-Backbone interact. energy: -0.012 local terms energy: -81.522129 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -24.549 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -241.776669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.776669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.776669 (E_RNA) where: Base-Base interactions energy: -166.389 where: short stacking energy: -69.638 Base-Backbone interact. energy: -0.526 local terms energy: -74.861435 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -22.027 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: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -147.681628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.681628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.681628 (E_RNA) where: Base-Base interactions energy: -95.726 where: short stacking energy: -40.626 Base-Backbone interact. energy: 1.355 local terms energy: -53.311218 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -9.530 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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -171.194648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.194648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.194648 (E_RNA) where: Base-Base interactions energy: -110.643 where: short stacking energy: -37.054 Base-Backbone interact. energy: -0.135 local terms energy: -60.416200 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -0.874 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: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -94.137993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.137993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.137993 (E_RNA) where: Base-Base interactions energy: -31.827 where: short stacking energy: -31.737 Base-Backbone interact. energy: -0.219 local terms energy: -62.091789 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -7.842 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -100.583597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.583597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.583597 (E_RNA) where: Base-Base interactions energy: -44.747 where: short stacking energy: -35.145 Base-Backbone interact. energy: -0.185 local terms energy: -55.651715 where: bonds (distance) C4'-P energy: -7.371 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -5.688 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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -281.928373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.928373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.928373 (E_RNA) where: Base-Base interactions energy: -193.661 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.124 local terms energy: -88.143188 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -25.525 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -255.165092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.165092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.165092 (E_RNA) where: Base-Base interactions energy: -171.005 where: short stacking energy: -73.193 Base-Backbone interact. energy: -0.096 local terms energy: -84.063729 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -18.760 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -263.861663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.861663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.861663 (E_RNA) where: Base-Base interactions energy: -176.155 where: short stacking energy: -73.615 Base-Backbone interact. energy: -0.951 local terms energy: -86.756183 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -23.539 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: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -249.343852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.343852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.343852 (E_RNA) where: Base-Base interactions energy: -172.362 where: short stacking energy: -69.962 Base-Backbone interact. energy: 0.825 local terms energy: -77.807040 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -15.469 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: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -266.980419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.980419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.980419 (E_RNA) where: Base-Base interactions energy: -180.577 where: short stacking energy: -74.408 Base-Backbone interact. energy: -1.047 local terms energy: -85.356690 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.488 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -245.198199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.198199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.198199 (E_RNA) where: Base-Base interactions energy: -166.339 where: short stacking energy: -62.234 Base-Backbone interact. energy: -0.022 local terms energy: -78.837439 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -21.019 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -162.869370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.869370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.869370 (E_RNA) where: Base-Base interactions energy: -103.254 where: short stacking energy: -39.439 Base-Backbone interact. energy: -0.228 local terms energy: -59.387405 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -10.670 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -158.348231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.348231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.348231 (E_RNA) where: Base-Base interactions energy: -84.517 where: short stacking energy: -44.099 Base-Backbone interact. energy: -0.035 local terms energy: -73.795774 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.134 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -83.390931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.390931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.390931 (E_RNA) where: Base-Base interactions energy: -29.789 where: short stacking energy: -25.941 Base-Backbone interact. energy: -0.145 local terms energy: -53.457699 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: 2.479 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: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -88.308279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.308279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.308279 (E_RNA) where: Base-Base interactions energy: -30.148 where: short stacking energy: -27.590 Base-Backbone interact. energy: -0.171 local terms energy: -57.989587 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -10.482 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: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -280.594599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.594599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.594599 (E_RNA) where: Base-Base interactions energy: -192.093 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.030 local terms energy: -88.471143 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -25.526 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -279.829880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.829880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.829880 (E_RNA) where: Base-Base interactions energy: -192.585 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.208 local terms energy: -87.036616 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -26.406 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -258.996335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.996335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.996335 (E_RNA) where: Base-Base interactions energy: -179.910 where: short stacking energy: -73.142 Base-Backbone interact. energy: -1.354 local terms energy: -77.732494 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -20.688 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: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -277.491576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.491576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.491576 (E_RNA) where: Base-Base interactions energy: -194.174 where: short stacking energy: -79.517 Base-Backbone interact. energy: -0.002 local terms energy: -83.315317 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -26.476 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -258.646738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.646738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.646738 (E_RNA) where: Base-Base interactions energy: -175.279 where: short stacking energy: -68.579 Base-Backbone interact. energy: -0.010 local terms energy: -83.357466 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -22.317 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: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -243.655680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.655680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.655680 (E_RNA) where: Base-Base interactions energy: -162.283 where: short stacking energy: -67.016 Base-Backbone interact. energy: -0.248 local terms energy: -81.124649 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -20.551 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -90.694710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.694710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.694710 (E_RNA) where: Base-Base interactions energy: -27.151 where: short stacking energy: -26.293 Base-Backbone interact. energy: 0.398 local terms energy: -63.942156 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -3.926 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -145.126146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.126146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.126146 (E_RNA) where: Base-Base interactions energy: -99.367 where: short stacking energy: -34.755 Base-Backbone interact. energy: -0.252 local terms energy: -45.507401 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -2.316 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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -87.447439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.447439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.447439 (E_RNA) where: Base-Base interactions energy: -33.492 where: short stacking energy: -33.492 Base-Backbone interact. energy: -0.106 local terms energy: -53.849258 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -6.769 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -78.288182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.288182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.288182 (E_RNA) where: Base-Base interactions energy: -19.019 where: short stacking energy: -18.964 Base-Backbone interact. energy: -0.286 local terms energy: -58.984007 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: 1.738 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: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -281.077307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.077307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.077307 (E_RNA) where: Base-Base interactions energy: -187.181 where: short stacking energy: -80.969 Base-Backbone interact. energy: -0.003 local terms energy: -93.892991 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -24.523 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: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -284.690464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.690464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.690464 (E_RNA) where: Base-Base interactions energy: -201.842 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.575 local terms energy: -82.273436 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -25.642 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -267.286060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.286060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.286060 (E_RNA) where: Base-Base interactions energy: -183.619 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.033 local terms energy: -83.634538 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -24.045 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: 120 Temperature: 1.050000 Total energy: -264.486396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.486396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.486396 (E_RNA) where: Base-Base interactions energy: -179.627 where: short stacking energy: -78.552 Base-Backbone interact. energy: -0.904 local terms energy: -83.955448 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -24.502 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -259.752727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.752727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.752727 (E_RNA) where: Base-Base interactions energy: -180.148 where: short stacking energy: -72.511 Base-Backbone interact. energy: -0.030 local terms energy: -79.574888 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -246.505757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.505757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.505757 (E_RNA) where: Base-Base interactions energy: -161.480 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.159 local terms energy: -84.866523 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -21.057 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: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -216.014609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.014609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.014609 (E_RNA) where: Base-Base interactions energy: -146.779 where: short stacking energy: -55.718 Base-Backbone interact. energy: -0.303 local terms energy: -68.932469 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -9.780 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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -86.818312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.818312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.818312 (E_RNA) where: Base-Base interactions energy: -24.134 where: short stacking energy: -22.786 Base-Backbone interact. energy: -0.232 local terms energy: -62.452122 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -10.967 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: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -99.536934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.536934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.536934 (E_RNA) where: Base-Base interactions energy: -38.805 where: short stacking energy: -28.261 Base-Backbone interact. energy: -0.184 local terms energy: -60.547687 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -3.778 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: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -81.206555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.206555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.206555 (E_RNA) where: Base-Base interactions energy: -25.533 where: short stacking energy: -25.533 Base-Backbone interact. energy: -0.304 local terms energy: -55.369607 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -6.566 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -279.494244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.494244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.494244 (E_RNA) where: Base-Base interactions energy: -193.877 where: short stacking energy: -83.545 Base-Backbone interact. energy: -0.269 local terms energy: -85.348392 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -25.030 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -283.719003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.719003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.719003 (E_RNA) where: Base-Base interactions energy: -191.382 where: short stacking energy: -80.855 Base-Backbone interact. energy: -0.008 local terms energy: -92.329162 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -23.187 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -269.988647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.988647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.988647 (E_RNA) where: Base-Base interactions energy: -182.948 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.128 local terms energy: -86.913254 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -22.322 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -264.850284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.850284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.850284 (E_RNA) where: Base-Base interactions energy: -182.898 where: short stacking energy: -74.223 Base-Backbone interact. energy: -0.133 local terms energy: -81.819148 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -23.204 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -252.579717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.579717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.579717 (E_RNA) where: Base-Base interactions energy: -168.539 where: short stacking energy: -66.025 Base-Backbone interact. energy: -0.685 local terms energy: -83.355907 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -19.879 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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -239.442792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.442792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.442792 (E_RNA) where: Base-Base interactions energy: -171.470 where: short stacking energy: -66.136 Base-Backbone interact. energy: -0.297 local terms energy: -67.675870 where: bonds (distance) C4'-P energy: -9.072 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -16.799 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -232.799771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.799771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.799771 (E_RNA) where: Base-Base interactions energy: -159.271 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.014 local terms energy: -73.514671 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -16.667 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -90.716154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.716154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.716154 (E_RNA) where: Base-Base interactions energy: -32.313 where: short stacking energy: -22.629 Base-Backbone interact. energy: -0.120 local terms energy: -58.283610 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -4.622 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: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -88.599645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.599645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.599645 (E_RNA) where: Base-Base interactions energy: -30.298 where: short stacking energy: -30.157 Base-Backbone interact. energy: -0.211 local terms energy: -58.090472 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -8.648 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -5.526 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -79.251128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.251128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.251128 (E_RNA) where: Base-Base interactions energy: -33.978 where: short stacking energy: -21.174 Base-Backbone interact. energy: -0.611 local terms energy: -44.662867 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -8.234 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: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -284.065498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.065498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.065498 (E_RNA) where: Base-Base interactions energy: -198.587 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.261 local terms energy: -85.217299 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -25.185 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -278.410204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.410204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.410204 (E_RNA) where: Base-Base interactions energy: -187.665 where: short stacking energy: -81.622 Base-Backbone interact. energy: -0.005 local terms energy: -90.740421 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -24.856 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: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -269.218780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.218780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.218780 (E_RNA) where: Base-Base interactions energy: -184.660 where: short stacking energy: -75.864 Base-Backbone interact. energy: -1.014 local terms energy: -83.544753 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -22.417 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: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -267.989916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.989916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.989916 (E_RNA) where: Base-Base interactions energy: -183.396 where: short stacking energy: -78.194 Base-Backbone interact. energy: -0.007 local terms energy: -84.586778 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -21.365 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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -246.210639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.210639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.210639 (E_RNA) where: Base-Base interactions energy: -168.612 where: short stacking energy: -66.729 Base-Backbone interact. energy: -0.002 local terms energy: -77.596691 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -22.358 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -234.736842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.736842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.736842 (E_RNA) where: Base-Base interactions energy: -163.462 where: short stacking energy: -59.375 Base-Backbone interact. energy: 0.708 local terms energy: -71.983393 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -17.615 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -244.424368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.424368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.424368 (E_RNA) where: Base-Base interactions energy: -168.429 where: short stacking energy: -70.231 Base-Backbone interact. energy: 0.184 local terms energy: -76.179446 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -18.617 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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -102.649268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.649268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.649268 (E_RNA) where: Base-Base interactions energy: -36.089 where: short stacking energy: -34.622 Base-Backbone interact. energy: 1.167 local terms energy: -67.727959 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -8.056 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -99.401180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.401180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.401180 (E_RNA) where: Base-Base interactions energy: -49.372 where: short stacking energy: -47.726 Base-Backbone interact. energy: 2.185 local terms energy: -52.213985 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -5.990 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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -96.553577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.553577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.553577 (E_RNA) where: Base-Base interactions energy: -36.416 where: short stacking energy: -35.470 Base-Backbone interact. energy: -0.100 local terms energy: -60.038222 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -3.526 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -284.803767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.803767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.803767 (E_RNA) where: Base-Base interactions energy: -190.056 where: short stacking energy: -74.718 Base-Backbone interact. energy: -0.007 local terms energy: -94.740011 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -22.498 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -277.997347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.997347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.997347 (E_RNA) where: Base-Base interactions energy: -190.783 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.013 local terms energy: -87.201861 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -25.522 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -265.013783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.013783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.013783 (E_RNA) where: Base-Base interactions energy: -191.990 where: short stacking energy: -72.198 Base-Backbone interact. energy: -0.057 local terms energy: -72.966518 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -10.419 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: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -260.503101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.503101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.503101 (E_RNA) where: Base-Base interactions energy: -177.957 where: short stacking energy: -68.506 Base-Backbone interact. energy: 0.386 local terms energy: -82.931267 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -20.659 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: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -248.823686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.823686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.823686 (E_RNA) where: Base-Base interactions energy: -167.807 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.023 local terms energy: -80.994315 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -18.770 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -253.770645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.770645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.770645 (E_RNA) where: Base-Base interactions energy: -174.427 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.119 local terms energy: -79.224821 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -18.168 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -238.464768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.464768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.464768 (E_RNA) where: Base-Base interactions energy: -169.592 where: short stacking energy: -69.789 Base-Backbone interact. energy: -0.970 local terms energy: -67.902832 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -16.850 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -89.518220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.518220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.518220 (E_RNA) where: Base-Base interactions energy: -38.057 where: short stacking energy: -33.610 Base-Backbone interact. energy: -0.203 local terms energy: -51.258092 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -4.190 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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -95.899320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.899320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.899320 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -36.397 Base-Backbone interact. energy: -0.053 local terms energy: -59.448860 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -12.350 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -80.997871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.997871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.997871 (E_RNA) where: Base-Base interactions energy: -32.707 where: short stacking energy: -32.707 Base-Backbone interact. energy: 1.594 local terms energy: -49.884959 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -8.510 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: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -289.034668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.034668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.034668 (E_RNA) where: Base-Base interactions energy: -194.315 where: short stacking energy: -79.053 Base-Backbone interact. energy: -1.221 local terms energy: -93.498151 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -24.405 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -280.390597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.390597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.390597 (E_RNA) where: Base-Base interactions energy: -189.962 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.345 local terms energy: -90.083844 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.730 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -269.604528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.604528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.604528 (E_RNA) where: Base-Base interactions energy: -185.643 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.007 local terms energy: -83.954476 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -23.959 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -263.594305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.594305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.594305 (E_RNA) where: Base-Base interactions energy: -193.403 where: short stacking energy: -81.466 Base-Backbone interact. energy: -0.007 local terms energy: -70.183801 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -26.399 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -262.327264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.327264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.327264 (E_RNA) where: Base-Base interactions energy: -192.826 where: short stacking energy: -74.331 Base-Backbone interact. energy: -0.587 local terms energy: -68.914990 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -20.623 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: 124 Temperature: 1.150000 Total energy: -243.407795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.407795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.407795 (E_RNA) where: Base-Base interactions energy: -178.449 where: short stacking energy: -61.991 Base-Backbone interact. energy: 0.764 local terms energy: -65.722605 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -13.518 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -245.830357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.830357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.830357 (E_RNA) where: Base-Base interactions energy: -170.086 where: short stacking energy: -74.438 Base-Backbone interact. energy: 0.825 local terms energy: -76.569548 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -22.182 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -88.320681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.320681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.320681 (E_RNA) where: Base-Base interactions energy: -27.859 where: short stacking energy: -27.479 Base-Backbone interact. energy: -0.005 local terms energy: -60.456477 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -7.641 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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -93.089529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.089529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.089529 (E_RNA) where: Base-Base interactions energy: -34.775 where: short stacking energy: -34.775 Base-Backbone interact. energy: 1.106 local terms energy: -59.420001 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -10.411 flat angles P-C4'-P energy: -9.150 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -92.481174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.481174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.481174 (E_RNA) where: Base-Base interactions energy: -31.921 where: short stacking energy: -26.645 Base-Backbone interact. energy: -0.324 local terms energy: -60.236257 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -7.534 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -285.358275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.358275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.358275 (E_RNA) where: Base-Base interactions energy: -194.875 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.001 local terms energy: -90.482445 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -14.181 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: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -275.418377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.418377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.418377 (E_RNA) where: Base-Base interactions energy: -186.032 where: short stacking energy: -77.330 Base-Backbone interact. energy: 0.144 local terms energy: -89.530493 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -11.255 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -270.906339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.906339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.906339 (E_RNA) where: Base-Base interactions energy: -188.333 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.005 local terms energy: -82.568336 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -25.685 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -266.289884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.289884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.289884 (E_RNA) where: Base-Base interactions energy: -182.337 where: short stacking energy: -68.912 Base-Backbone interact. energy: -0.010 local terms energy: -83.942927 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -23.381 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: 125 Temperature: 1.100000 Total energy: -265.314853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.314853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.314853 (E_RNA) where: Base-Base interactions energy: -189.249 where: short stacking energy: -80.799 Base-Backbone interact. energy: -0.013 local terms energy: -76.053312 where: bonds (distance) C4'-P energy: -10.959 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -11.163 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -244.519057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.519057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.519057 (E_RNA) where: Base-Base interactions energy: -170.813 where: short stacking energy: -62.575 Base-Backbone interact. energy: -0.461 local terms energy: -73.244548 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -17.950 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -234.852347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.852347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.852347 (E_RNA) where: Base-Base interactions energy: -166.018 where: short stacking energy: -58.101 Base-Backbone interact. energy: -0.455 local terms energy: -68.379230 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -12.136 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: 125 Temperature: 1.250000 Total energy: -95.052984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.052984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.052984 (E_RNA) where: Base-Base interactions energy: -33.721 where: short stacking energy: -33.721 Base-Backbone interact. energy: -0.228 local terms energy: -61.103704 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -0.818 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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -94.163584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.163584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.163584 (E_RNA) where: Base-Base interactions energy: -36.372 where: short stacking energy: -34.325 Base-Backbone interact. energy: 1.296 local terms energy: -59.087579 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -5.317 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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -91.896814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.896814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.896814 (E_RNA) where: Base-Base interactions energy: -40.770 where: short stacking energy: -17.879 Base-Backbone interact. energy: -0.235 local terms energy: -50.891573 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -8.769 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -280.004806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.004806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.004806 (E_RNA) where: Base-Base interactions energy: -194.383 where: short stacking energy: -81.138 Base-Backbone interact. energy: -0.326 local terms energy: -85.296617 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -27.015 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: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -258.008804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.008804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.008804 (E_RNA) where: Base-Base interactions energy: -180.834 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.008 local terms energy: -77.166448 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -21.637 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -264.776880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.776880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.776880 (E_RNA) where: Base-Base interactions energy: -181.417 where: short stacking energy: -76.119 Base-Backbone interact. energy: -0.091 local terms energy: -83.268892 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -8.826 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -260.090800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.090800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.090800 (E_RNA) where: Base-Base interactions energy: -175.358 where: short stacking energy: -65.986 Base-Backbone interact. energy: -0.082 local terms energy: -84.650709 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -11.783 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -256.173137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.173137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.173137 (E_RNA) where: Base-Base interactions energy: -172.088 where: short stacking energy: -68.069 Base-Backbone interact. energy: 1.798 local terms energy: -85.883261 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -18.568 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: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -265.999164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.999164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.999164 (E_RNA) where: Base-Base interactions energy: -178.600 where: short stacking energy: -77.180 Base-Backbone interact. energy: -0.000 local terms energy: -87.399235 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -24.720 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -229.025304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.025304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.025304 (E_RNA) where: Base-Base interactions energy: -154.863 where: short stacking energy: -65.763 Base-Backbone interact. energy: -0.471 local terms energy: -73.690851 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -9.461 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -21.509 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -96.060155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.060155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.060155 (E_RNA) where: Base-Base interactions energy: -39.340 where: short stacking energy: -35.091 Base-Backbone interact. energy: -0.267 local terms energy: -56.452768 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -6.615 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -108.735391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.735391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.735391 (E_RNA) where: Base-Base interactions energy: -56.084 where: short stacking energy: -34.888 Base-Backbone interact. energy: 1.728 local terms energy: -54.379734 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -6.032 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: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -99.948184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.948184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.948184 (E_RNA) where: Base-Base interactions energy: -45.249 where: short stacking energy: -35.991 Base-Backbone interact. energy: -0.296 local terms energy: -54.403449 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -9.911 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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -276.599924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.599924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.599924 (E_RNA) where: Base-Base interactions energy: -192.758 where: short stacking energy: -80.071 Base-Backbone interact. energy: -0.002 local terms energy: -83.840111 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -279.458512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.458512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.458512 (E_RNA) where: Base-Base interactions energy: -193.100 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.050 local terms energy: -86.308920 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -24.020 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: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -259.821784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.821784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.821784 (E_RNA) where: Base-Base interactions energy: -178.533 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.352 local terms energy: -80.936921 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -22.475 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: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -270.833134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.833134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.833134 (E_RNA) where: Base-Base interactions energy: -185.202 where: short stacking energy: -77.450 Base-Backbone interact. energy: -0.086 local terms energy: -85.544788 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -24.034 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -250.378769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.378769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.378769 (E_RNA) where: Base-Base interactions energy: -172.439 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.001 local terms energy: -77.939463 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -22.243 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: 127 Temperature: 1.150000 Total energy: -261.322005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.322005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.322005 (E_RNA) where: Base-Base interactions energy: -189.275 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.593 local terms energy: -71.454026 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -20.807 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: 127 Temperature: 1.200000 Total energy: -223.357319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.357319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.357319 (E_RNA) where: Base-Base interactions energy: -143.803 where: short stacking energy: -63.556 Base-Backbone interact. energy: -0.293 local terms energy: -79.261356 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -18.860 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -94.257261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.257261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.257261 (E_RNA) where: Base-Base interactions energy: -39.292 where: short stacking energy: -33.250 Base-Backbone interact. energy: -0.474 local terms energy: -54.491890 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -1.458 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -88.356460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.356460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.356460 (E_RNA) where: Base-Base interactions energy: -34.071 where: short stacking energy: -34.071 Base-Backbone interact. energy: -0.244 local terms energy: -54.040689 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -6.840 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: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -86.662487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.662487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.662487 (E_RNA) where: Base-Base interactions energy: -32.358 where: short stacking energy: -23.071 Base-Backbone interact. energy: 0.877 local terms energy: -55.181617 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -5.284 flat angles P-C4'-P energy: -13.756 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -278.981715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.981715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.981715 (E_RNA) where: Base-Base interactions energy: -191.338 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.955 local terms energy: -86.689598 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -24.655 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: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -278.740868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.740868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.740868 (E_RNA) where: Base-Base interactions energy: -189.695 where: short stacking energy: -77.860 Base-Backbone interact. energy: -0.005 local terms energy: -89.041401 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -23.741 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -274.256143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.256143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.256143 (E_RNA) where: Base-Base interactions energy: -186.864 where: short stacking energy: -79.813 Base-Backbone interact. energy: -0.001 local terms energy: -87.390776 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -23.876 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: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -247.926452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.926452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.926452 (E_RNA) where: Base-Base interactions energy: -158.997 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.106 local terms energy: -88.823769 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -21.325 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -248.469078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.469078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.469078 (E_RNA) where: Base-Base interactions energy: -165.410 where: short stacking energy: -72.479 Base-Backbone interact. energy: -0.006 local terms energy: -83.053274 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -23.035 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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -228.535614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.535614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.535614 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -58.535 Base-Backbone interact. energy: -1.092 local terms energy: -70.832245 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -16.839 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -241.035263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.035263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.035263 (E_RNA) where: Base-Base interactions energy: -164.601 where: short stacking energy: -69.583 Base-Backbone interact. energy: -0.217 local terms energy: -76.217585 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -20.118 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -90.732216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.732216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.732216 (E_RNA) where: Base-Base interactions energy: -30.964 where: short stacking energy: -31.864 Base-Backbone interact. energy: -0.039 local terms energy: -59.729499 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -8.113 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: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -86.306053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.306053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.306053 (E_RNA) where: Base-Base interactions energy: -29.512 where: short stacking energy: -25.385 Base-Backbone interact. energy: -0.357 local terms energy: -56.436617 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: 0.530 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: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -87.481748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.481748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.481748 (E_RNA) where: Base-Base interactions energy: -33.242 where: short stacking energy: -24.847 Base-Backbone interact. energy: -0.193 local terms energy: -54.046368 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -10.411 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -285.230293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.230293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.230293 (E_RNA) where: Base-Base interactions energy: -197.666 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.713 local terms energy: -86.851226 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -24.107 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: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -275.746490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.746490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.746490 (E_RNA) where: Base-Base interactions energy: -186.736 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.385 local terms energy: -88.625009 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -24.440 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -275.038957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.038957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.038957 (E_RNA) where: Base-Base interactions energy: -195.030 where: short stacking energy: -81.349 Base-Backbone interact. energy: -0.005 local terms energy: -80.004095 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -23.485 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: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -273.129781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.129781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.129781 (E_RNA) where: Base-Base interactions energy: -181.534 where: short stacking energy: -77.453 Base-Backbone interact. energy: -0.001 local terms energy: -91.594821 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -14.764 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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -247.427757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.427757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.427757 (E_RNA) where: Base-Base interactions energy: -166.566 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.371 local terms energy: -80.490642 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -12.379 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: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -237.337104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.337104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.337104 (E_RNA) where: Base-Base interactions energy: -150.632 where: short stacking energy: -63.854 Base-Backbone interact. energy: -0.015 local terms energy: -86.690009 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -18.610 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -238.005615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.005615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.005615 (E_RNA) where: Base-Base interactions energy: -167.611 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.498 local terms energy: -69.896477 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -23.748 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: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -110.227241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.227241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.227241 (E_RNA) where: Base-Base interactions energy: -53.022 where: short stacking energy: -39.383 Base-Backbone interact. energy: -0.066 local terms energy: -57.139641 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -10.543 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -4.977 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -84.461572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.461572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.461572 (E_RNA) where: Base-Base interactions energy: -35.464 where: short stacking energy: -33.785 Base-Backbone interact. energy: -0.188 local terms energy: -48.809373 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -2.604 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: 129 Temperature: 1.350000 Total energy: -87.901986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.901986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.901986 (E_RNA) where: Base-Base interactions energy: -40.746 where: short stacking energy: -15.928 Base-Backbone interact. energy: -0.162 local terms energy: -46.994214 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -2.497 tors. eta vs tors. theta energy: -0.128 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: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -280.813327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.813327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.813327 (E_RNA) where: Base-Base interactions energy: -183.749 where: short stacking energy: -71.666 Base-Backbone interact. energy: -0.189 local terms energy: -96.875210 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -25.654 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -274.428693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.428693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.428693 (E_RNA) where: Base-Base interactions energy: -187.376 where: short stacking energy: -76.873 Base-Backbone interact. energy: -0.007 local terms energy: -87.045711 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -24.911 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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -278.477919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.477919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.477919 (E_RNA) where: Base-Base interactions energy: -189.916 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.006 local terms energy: -88.555331 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -23.979 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: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -261.020567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.020567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.020567 (E_RNA) where: Base-Base interactions energy: -180.117 where: short stacking energy: -74.986 Base-Backbone interact. energy: -0.105 local terms energy: -80.798991 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -24.303 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -260.392072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.392072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.392072 (E_RNA) where: Base-Base interactions energy: -182.924 where: short stacking energy: -73.115 Base-Backbone interact. energy: -0.079 local terms energy: -77.388752 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -21.693 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -254.721974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.721974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.721974 (E_RNA) where: Base-Base interactions energy: -179.080 where: short stacking energy: -73.878 Base-Backbone interact. energy: -0.035 local terms energy: -75.607078 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -10.967 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -248.366757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.366757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.366757 (E_RNA) where: Base-Base interactions energy: -168.247 where: short stacking energy: -69.311 Base-Backbone interact. energy: -0.006 local terms energy: -80.113605 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -10.287 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: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -112.602094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.602094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.602094 (E_RNA) where: Base-Base interactions energy: -40.942 where: short stacking energy: -32.321 Base-Backbone interact. energy: -0.329 local terms energy: -71.330507 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -9.805 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: 130 Temperature: 1.300000 Total energy: -80.641267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.641267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.641267 (E_RNA) where: Base-Base interactions energy: -32.899 where: short stacking energy: -11.178 Base-Backbone interact. energy: 0.054 local terms energy: -47.796063 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: 2.266 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -86.210815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.210815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.210815 (E_RNA) where: Base-Base interactions energy: -44.647 where: short stacking energy: -34.757 Base-Backbone interact. energy: -0.040 local terms energy: -41.524356 where: bonds (distance) C4'-P energy: -7.583 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -2.839 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -281.066861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.066861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.066861 (E_RNA) where: Base-Base interactions energy: -193.054 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.008 local terms energy: -88.005249 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -25.596 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -283.843885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.843885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.843885 (E_RNA) where: Base-Base interactions energy: -197.749 where: short stacking energy: -82.846 Base-Backbone interact. energy: -0.002 local terms energy: -86.092923 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -22.970 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: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -254.695418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.695418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.695418 (E_RNA) where: Base-Base interactions energy: -170.966 where: short stacking energy: -68.275 Base-Backbone interact. energy: -0.428 local terms energy: -83.301103 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -21.873 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: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -268.443712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.443712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.443712 (E_RNA) where: Base-Base interactions energy: -181.947 where: short stacking energy: -76.012 Base-Backbone interact. energy: -0.004 local terms energy: -86.492846 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -24.053 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -263.159328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.159328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.159328 (E_RNA) where: Base-Base interactions energy: -179.956 where: short stacking energy: -79.423 Base-Backbone interact. energy: -1.910 local terms energy: -81.293056 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -20.427 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: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -257.541112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.541112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.541112 (E_RNA) where: Base-Base interactions energy: -176.744 where: short stacking energy: -80.285 Base-Backbone interact. energy: -0.000 local terms energy: -80.796887 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -20.311 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -241.218686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.218686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.218686 (E_RNA) where: Base-Base interactions energy: -164.772 where: short stacking energy: -56.150 Base-Backbone interact. energy: -0.055 local terms energy: -76.391730 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -16.297 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -95.995760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.995760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.995760 (E_RNA) where: Base-Base interactions energy: -41.354 where: short stacking energy: -19.106 Base-Backbone interact. energy: -0.172 local terms energy: -54.469785 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -6.319 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: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -114.621277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.621277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.621277 (E_RNA) where: Base-Base interactions energy: -69.684 where: short stacking energy: -46.463 Base-Backbone interact. energy: 0.161 local terms energy: -45.097789 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -3.390 tors. eta vs tors. theta energy: -1.880 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: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -88.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.520571 (E_RNA) where: Base-Base interactions energy: -34.601 where: short stacking energy: -30.080 Base-Backbone interact. energy: 0.956 local terms energy: -54.875507 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: 0.136 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -283.379583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.379583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.379583 (E_RNA) where: Base-Base interactions energy: -196.505 where: short stacking energy: -81.313 Base-Backbone interact. energy: -0.029 local terms energy: -86.845354 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -24.208 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -280.025244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.025244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.025244 (E_RNA) where: Base-Base interactions energy: -191.074 where: short stacking energy: -83.222 Base-Backbone interact. energy: -0.005 local terms energy: -88.945942 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -25.211 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -275.047293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.047293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.047293 (E_RNA) where: Base-Base interactions energy: -192.435 where: short stacking energy: -84.509 Base-Backbone interact. energy: 0.644 local terms energy: -83.256295 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -22.011 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: 132 Temperature: 1.050000 Total energy: -268.919511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.919511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.919511 (E_RNA) where: Base-Base interactions energy: -188.426 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.003 local terms energy: -80.490981 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -22.677 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -246.398487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.398487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.398487 (E_RNA) where: Base-Base interactions energy: -168.819 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.125 local terms energy: -77.454846 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -22.443 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: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -234.273491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.273491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.273491 (E_RNA) where: Base-Base interactions energy: -165.537 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.229 local terms energy: -68.507018 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -19.106 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -248.708718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.708718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.708718 (E_RNA) where: Base-Base interactions energy: -164.203 where: short stacking energy: -73.463 Base-Backbone interact. energy: -0.148 local terms energy: -84.358219 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -20.422 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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -101.861923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.861923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.861923 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -41.724 Base-Backbone interact. energy: -0.942 local terms energy: -59.195767 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -7.266 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -81.241767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.241767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.241767 (E_RNA) where: Base-Base interactions energy: -27.574 where: short stacking energy: -13.988 Base-Backbone interact. energy: -0.173 local terms energy: -53.495387 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: 1.073 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -82.522856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.522856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.522856 (E_RNA) where: Base-Base interactions energy: -25.962 where: short stacking energy: -19.277 Base-Backbone interact. energy: -0.516 local terms energy: -56.045056 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -1.607 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -286.767746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.767746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.767746 (E_RNA) where: Base-Base interactions energy: -193.111 where: short stacking energy: -81.147 Base-Backbone interact. energy: -0.000 local terms energy: -93.656446 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -27.152 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: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -275.396870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.396870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.396870 (E_RNA) where: Base-Base interactions energy: -193.448 where: short stacking energy: -77.788 Base-Backbone interact. energy: -0.302 local terms energy: -81.646335 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -22.908 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -271.045826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.045826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.045826 (E_RNA) where: Base-Base interactions energy: -182.516 where: short stacking energy: -80.396 Base-Backbone interact. energy: 0.332 local terms energy: -88.861784 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -23.808 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -271.010867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.010867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.010867 (E_RNA) where: Base-Base interactions energy: -187.980 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.010 local terms energy: -83.020428 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -22.986 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: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -260.035051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.035051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.035051 (E_RNA) where: Base-Base interactions energy: -179.096 where: short stacking energy: -70.685 Base-Backbone interact. energy: -0.011 local terms energy: -80.928262 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -12.432 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: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -252.321049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.321049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.321049 (E_RNA) where: Base-Base interactions energy: -177.977 where: short stacking energy: -71.878 Base-Backbone interact. energy: -0.075 local terms energy: -74.268849 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -7.497 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: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -244.180218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.180218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.180218 (E_RNA) where: Base-Base interactions energy: -165.439 where: short stacking energy: -64.966 Base-Backbone interact. energy: 0.478 local terms energy: -79.219590 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -18.625 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -87.464485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.464485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.464485 (E_RNA) where: Base-Base interactions energy: -35.768 where: short stacking energy: -34.559 Base-Backbone interact. energy: -0.101 local terms energy: -51.595563 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -5.178 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -0.398 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -89.180909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.180909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.180909 (E_RNA) where: Base-Base interactions energy: -31.096 where: short stacking energy: -28.513 Base-Backbone interact. energy: -0.190 local terms energy: -57.894742 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -3.440 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: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -76.513984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.513984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.513984 (E_RNA) where: Base-Base interactions energy: -24.483 where: short stacking energy: -19.838 Base-Backbone interact. energy: -0.277 local terms energy: -51.754038 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -8.584 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -288.193674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.193674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.193674 (E_RNA) where: Base-Base interactions energy: -193.048 where: short stacking energy: -80.880 Base-Backbone interact. energy: -0.007 local terms energy: -95.138828 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -23.783 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -276.065866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.065866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.065866 (E_RNA) where: Base-Base interactions energy: -186.909 where: short stacking energy: -79.550 Base-Backbone interact. energy: -0.004 local terms energy: -89.153446 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -24.744 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: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -277.917983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.917983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.917983 (E_RNA) where: Base-Base interactions energy: -192.370 where: short stacking energy: -78.811 Base-Backbone interact. energy: -0.476 local terms energy: -85.071638 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -24.672 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -263.736885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.736885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.736885 (E_RNA) where: Base-Base interactions energy: -178.827 where: short stacking energy: -76.142 Base-Backbone interact. energy: -0.969 local terms energy: -83.940755 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -20.584 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: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -265.947627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.947627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.947627 (E_RNA) where: Base-Base interactions energy: -174.917 where: short stacking energy: -71.153 Base-Backbone interact. energy: -0.008 local terms energy: -91.022507 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -21.491 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -254.037674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.037674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.037674 (E_RNA) where: Base-Base interactions energy: -174.490 where: short stacking energy: -75.683 Base-Backbone interact. energy: -0.025 local terms energy: -79.523221 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -22.644 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: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -236.568630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.568630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.568630 (E_RNA) where: Base-Base interactions energy: -158.379 where: short stacking energy: -66.191 Base-Backbone interact. energy: -0.036 local terms energy: -78.153946 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -22.993 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -97.715334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.715334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.715334 (E_RNA) where: Base-Base interactions energy: -40.028 where: short stacking energy: -38.308 Base-Backbone interact. energy: 0.286 local terms energy: -57.973235 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -6.380 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -80.230822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.230822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.230822 (E_RNA) where: Base-Base interactions energy: -25.823 where: short stacking energy: -23.942 Base-Backbone interact. energy: -0.416 local terms energy: -53.991031 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -3.611 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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -91.212849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.212849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.212849 (E_RNA) where: Base-Base interactions energy: -46.192 where: short stacking energy: -24.041 Base-Backbone interact. energy: -0.306 local terms energy: -44.714873 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: 4.089 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: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -289.884029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.884029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.884029 (E_RNA) where: Base-Base interactions energy: -202.308 where: short stacking energy: -85.503 Base-Backbone interact. energy: -0.405 local terms energy: -87.170235 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -278.542879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.542879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.542879 (E_RNA) where: Base-Base interactions energy: -188.031 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.551 local terms energy: -89.960903 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -14.377 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -274.602641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.602641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.602641 (E_RNA) where: Base-Base interactions energy: -190.804 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.002 local terms energy: -83.796138 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -24.195 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -269.925178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.925178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.925178 (E_RNA) where: Base-Base interactions energy: -184.640 where: short stacking energy: -77.918 Base-Backbone interact. energy: -0.055 local terms energy: -85.230373 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -21.795 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: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -252.032119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.032119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.032119 (E_RNA) where: Base-Base interactions energy: -175.442 where: short stacking energy: -69.038 Base-Backbone interact. energy: -0.231 local terms energy: -76.359056 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -18.154 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: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -243.301588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.301588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301588 (E_RNA) where: Base-Base interactions energy: -168.965 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.492 local terms energy: -73.844446 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -18.987 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: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -239.063232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.063232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.063232 (E_RNA) where: Base-Base interactions energy: -162.191 where: short stacking energy: -69.632 Base-Backbone interact. energy: -0.041 local terms energy: -76.830943 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -22.334 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: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -90.997018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.997018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.997018 (E_RNA) where: Base-Base interactions energy: -30.565 where: short stacking energy: -31.252 Base-Backbone interact. energy: -0.294 local terms energy: -60.138192 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -10.575 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -110.912631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.912631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.912631 (E_RNA) where: Base-Base interactions energy: -45.430 where: short stacking energy: -28.325 Base-Backbone interact. energy: -0.422 local terms energy: -65.061047 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -5.847 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: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -90.204591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.204591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.204591 (E_RNA) where: Base-Base interactions energy: -23.650 where: short stacking energy: -23.650 Base-Backbone interact. energy: -0.059 local terms energy: -66.495352 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -7.839 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -283.621783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.621783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.621783 (E_RNA) where: Base-Base interactions energy: -196.729 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.001 local terms energy: -86.892277 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -279.474362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.474362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.474362 (E_RNA) where: Base-Base interactions energy: -190.197 where: short stacking energy: -75.306 Base-Backbone interact. energy: -0.008 local terms energy: -89.268992 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -25.375 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -268.789198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.789198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.789198 (E_RNA) where: Base-Base interactions energy: -183.638 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.076 local terms energy: -85.074777 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -22.182 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -269.027892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.027892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.027892 (E_RNA) where: Base-Base interactions energy: -185.272 where: short stacking energy: -75.381 Base-Backbone interact. energy: -0.772 local terms energy: -82.984152 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -24.435 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -251.269858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.269858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.269858 (E_RNA) where: Base-Base interactions energy: -168.405 where: short stacking energy: -62.612 Base-Backbone interact. energy: -0.247 local terms energy: -82.617909 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -20.413 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: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -265.889915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.889915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.889915 (E_RNA) where: Base-Base interactions energy: -188.660 where: short stacking energy: -76.371 Base-Backbone interact. energy: -0.095 local terms energy: -77.134262 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -230.641549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.641549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.641549 (E_RNA) where: Base-Base interactions energy: -162.911 where: short stacking energy: -61.608 Base-Backbone interact. energy: -0.230 local terms energy: -67.500479 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -11.665 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: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -99.980558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.980558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.980558 (E_RNA) where: Base-Base interactions energy: -39.591 where: short stacking energy: -33.016 Base-Backbone interact. energy: -0.428 local terms energy: -59.962014 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -7.411 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -98.824066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.824066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.824066 (E_RNA) where: Base-Base interactions energy: -34.062 where: short stacking energy: -34.062 Base-Backbone interact. energy: -0.089 local terms energy: -64.673216 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -10.068 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: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -101.158760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.158760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.158760 (E_RNA) where: Base-Base interactions energy: -47.103 where: short stacking energy: -27.449 Base-Backbone interact. energy: -0.264 local terms energy: -53.791746 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -0.557 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: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -268.435006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.435006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.435006 (E_RNA) where: Base-Base interactions energy: -184.630 where: short stacking energy: -79.276 Base-Backbone interact. energy: -0.223 local terms energy: -83.582140 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -21.330 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -278.922108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.922108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.922108 (E_RNA) where: Base-Base interactions energy: -187.053 where: short stacking energy: -77.659 Base-Backbone interact. energy: 1.073 local terms energy: -92.941655 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -278.532164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.532164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.532164 (E_RNA) where: Base-Base interactions energy: -194.161 where: short stacking energy: -84.302 Base-Backbone interact. energy: -0.003 local terms energy: -84.367441 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -24.910 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: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -248.319125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.319125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.319125 (E_RNA) where: Base-Base interactions energy: -164.113 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.528 local terms energy: -83.677383 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -15.029 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -258.611078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.611078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.611078 (E_RNA) where: Base-Base interactions energy: -176.145 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.035 local terms energy: -82.431086 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -21.756 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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -248.956175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.956175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.956175 (E_RNA) where: Base-Base interactions energy: -170.260 where: short stacking energy: -65.328 Base-Backbone interact. energy: -0.488 local terms energy: -78.207828 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -18.455 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: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -239.452312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.452312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.452312 (E_RNA) where: Base-Base interactions energy: -168.664 where: short stacking energy: -62.261 Base-Backbone interact. energy: -0.014 local terms energy: -70.774833 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -16.826 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: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -100.634289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.634289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.634289 (E_RNA) where: Base-Base interactions energy: -40.864 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.218 local terms energy: -59.552302 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -7.076 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -99.634796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.634796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.634796 (E_RNA) where: Base-Base interactions energy: -34.655 where: short stacking energy: -33.441 Base-Backbone interact. energy: -0.128 local terms energy: -64.851688 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -5.312 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -77.417214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.417214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.417214 (E_RNA) where: Base-Base interactions energy: -22.575 where: short stacking energy: -22.575 Base-Backbone interact. energy: 0.778 local terms energy: -55.620133 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -0.355 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: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -286.209935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.209935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.209935 (E_RNA) where: Base-Base interactions energy: -196.532 where: short stacking energy: -84.051 Base-Backbone interact. energy: -0.486 local terms energy: -89.192075 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -23.759 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -277.306566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.306566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.306566 (E_RNA) where: Base-Base interactions energy: -190.307 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.123 local terms energy: -86.877384 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -23.883 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -270.574870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.574870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.574870 (E_RNA) where: Base-Base interactions energy: -186.517 where: short stacking energy: -76.806 Base-Backbone interact. energy: -0.004 local terms energy: -84.054037 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -23.023 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: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -270.850473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.850473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.850473 (E_RNA) where: Base-Base interactions energy: -187.766 where: short stacking energy: -79.652 Base-Backbone interact. energy: -0.000 local terms energy: -83.084169 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -24.138 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -266.913208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.913208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.913208 (E_RNA) where: Base-Base interactions energy: -181.635 where: short stacking energy: -70.290 Base-Backbone interact. energy: -0.131 local terms energy: -85.146628 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -23.103 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -238.237702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.237702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.237702 (E_RNA) where: Base-Base interactions energy: -155.625 where: short stacking energy: -62.560 Base-Backbone interact. energy: -0.531 local terms energy: -82.081323 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -16.023 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -251.667972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.667972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.667972 (E_RNA) where: Base-Base interactions energy: -179.902 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.001 local terms energy: -71.764216 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -10.720 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -22.329 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -88.102271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.102271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.102271 (E_RNA) where: Base-Base interactions energy: -37.089 where: short stacking energy: -27.904 Base-Backbone interact. energy: -0.960 local terms energy: -50.053650 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -0.046 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: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -92.005291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.005291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.005291 (E_RNA) where: Base-Base interactions energy: -32.655 where: short stacking energy: -28.255 Base-Backbone interact. energy: 0.353 local terms energy: -59.703243 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -3.673 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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -88.176524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.176524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.176524 (E_RNA) where: Base-Base interactions energy: -28.435 where: short stacking energy: -25.578 Base-Backbone interact. energy: -0.277 local terms energy: -59.463719 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -4.016 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: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -287.761068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.761068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.761068 (E_RNA) where: Base-Base interactions energy: -200.085 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.002 local terms energy: -87.674257 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -26.361 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -276.399249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.399249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.399249 (E_RNA) where: Base-Base interactions energy: -193.139 where: short stacking energy: -78.744 Base-Backbone interact. energy: 0.447 local terms energy: -83.707296 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -22.624 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: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -273.907227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.907227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.907227 (E_RNA) where: Base-Base interactions energy: -181.929 where: short stacking energy: -77.738 Base-Backbone interact. energy: -0.887 local terms energy: -91.092059 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -23.105 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: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -263.117212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.117212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.117212 (E_RNA) where: Base-Base interactions energy: -184.599 where: short stacking energy: -77.805 Base-Backbone interact. energy: -0.035 local terms energy: -78.483784 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -25.194 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -276.791399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.791399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.791399 (E_RNA) where: Base-Base interactions energy: -192.515 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.012 local terms energy: -84.264179 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -25.317 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: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -249.692462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.692462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.692462 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -66.295 Base-Backbone interact. energy: -0.173 local terms energy: -82.584105 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -19.052 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -242.032019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.032019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.032019 (E_RNA) where: Base-Base interactions energy: -170.988 where: short stacking energy: -62.209 Base-Backbone interact. energy: -0.065 local terms energy: -70.979303 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -19.800 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: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -101.452480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.452480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.452480 (E_RNA) where: Base-Base interactions energy: -47.512 where: short stacking energy: -19.829 Base-Backbone interact. energy: -0.196 local terms energy: -53.744658 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -3.720 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -91.376865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.376865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.376865 (E_RNA) where: Base-Base interactions energy: -46.350 where: short stacking energy: -31.687 Base-Backbone interact. energy: -0.219 local terms energy: -44.807561 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -9.672 flat angles P-C4'-P energy: -3.363 tors. eta vs tors. theta energy: -2.057 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: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -77.891805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.891805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.891805 (E_RNA) where: Base-Base interactions energy: -12.745 where: short stacking energy: -12.845 Base-Backbone interact. energy: -0.142 local terms energy: -65.004240 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -6.484 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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -286.169181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.169181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.169181 (E_RNA) where: Base-Base interactions energy: -196.853 where: short stacking energy: -80.949 Base-Backbone interact. energy: -0.204 local terms energy: -89.112130 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -24.698 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -285.500950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.500950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.500950 (E_RNA) where: Base-Base interactions energy: -199.723 where: short stacking energy: -85.127 Base-Backbone interact. energy: -0.290 local terms energy: -85.488002 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -25.755 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: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -273.615690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.615690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.615690 (E_RNA) where: Base-Base interactions energy: -188.441 where: short stacking energy: -72.725 Base-Backbone interact. energy: -0.019 local terms energy: -85.156557 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -24.961 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: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -253.293190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.293190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.293190 (E_RNA) where: Base-Base interactions energy: -179.498 where: short stacking energy: -72.933 Base-Backbone interact. energy: -0.021 local terms energy: -73.774149 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -244.984394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.984394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.984394 (E_RNA) where: Base-Base interactions energy: -169.677 where: short stacking energy: -65.367 Base-Backbone interact. energy: 0.046 local terms energy: -75.353950 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -22.393 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -243.918438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.918438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.918438 (E_RNA) where: Base-Base interactions energy: -162.804 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.023 local terms energy: -81.091350 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -25.335 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -241.663508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.663508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.663508 (E_RNA) where: Base-Base interactions energy: -158.805 where: short stacking energy: -72.820 Base-Backbone interact. energy: -0.078 local terms energy: -82.780742 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -22.418 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -93.703907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.703907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.703907 (E_RNA) where: Base-Base interactions energy: -33.895 where: short stacking energy: -33.895 Base-Backbone interact. energy: -0.169 local terms energy: -59.639796 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -10.717 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: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -93.279444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.279444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.279444 (E_RNA) where: Base-Base interactions energy: -33.476 where: short stacking energy: -30.084 Base-Backbone interact. energy: -1.160 local terms energy: -58.644017 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -10.279 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -85.678490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.678490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.678490 (E_RNA) where: Base-Base interactions energy: -31.981 where: short stacking energy: -26.068 Base-Backbone interact. energy: -0.284 local terms energy: -53.413383 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -0.158 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -286.614793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.614793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.614793 (E_RNA) where: Base-Base interactions energy: -194.389 where: short stacking energy: -84.746 Base-Backbone interact. energy: 0.273 local terms energy: -92.497998 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -23.320 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -277.414997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.414997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.414997 (E_RNA) where: Base-Base interactions energy: -200.875 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.445 local terms energy: -76.094734 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -9.952 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: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -267.736138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.736138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.736138 (E_RNA) where: Base-Base interactions energy: -186.555 where: short stacking energy: -76.508 Base-Backbone interact. energy: -0.175 local terms energy: -81.005945 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -20.041 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: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -261.359231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.359231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.359231 (E_RNA) where: Base-Base interactions energy: -179.273 where: short stacking energy: -68.965 Base-Backbone interact. energy: -0.100 local terms energy: -81.986131 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -22.730 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: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -266.065132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.065132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.065132 (E_RNA) where: Base-Base interactions energy: -182.496 where: short stacking energy: -77.813 Base-Backbone interact. energy: -0.004 local terms energy: -83.565186 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -11.606 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -245.934452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.934452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.934452 (E_RNA) where: Base-Base interactions energy: -175.512 where: short stacking energy: -63.656 Base-Backbone interact. energy: 0.166 local terms energy: -70.588729 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -17.991 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -239.021787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.021787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.021787 (E_RNA) where: Base-Base interactions energy: -155.535 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.174 local terms energy: -83.313465 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -17.470 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: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -92.075435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.075435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.075435 (E_RNA) where: Base-Base interactions energy: -33.047 where: short stacking energy: -33.047 Base-Backbone interact. energy: -0.202 local terms energy: -58.826660 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -5.393 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: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -87.278381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.278381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.278381 (E_RNA) where: Base-Base interactions energy: -35.251 where: short stacking energy: -20.208 Base-Backbone interact. energy: 1.128 local terms energy: -53.155746 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -3.485 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: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -83.556041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.556041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.556041 (E_RNA) where: Base-Base interactions energy: -22.853 where: short stacking energy: -20.892 Base-Backbone interact. energy: 0.067 local terms energy: -60.770381 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -8.671 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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -276.784416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.784416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.784416 (E_RNA) where: Base-Base interactions energy: -193.497 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.379 local terms energy: -82.907698 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -13.281 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: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -276.627595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.627595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.627595 (E_RNA) where: Base-Base interactions energy: -185.592 where: short stacking energy: -79.885 Base-Backbone interact. energy: -0.122 local terms energy: -90.913629 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -23.985 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: 142 Temperature: 1.000000 Total energy: -266.528023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.528023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.528023 (E_RNA) where: Base-Base interactions energy: -176.731 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.003 local terms energy: -89.793532 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -25.934 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -254.548344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.548344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.548344 (E_RNA) where: Base-Base interactions energy: -178.218 where: short stacking energy: -72.046 Base-Backbone interact. energy: -0.019 local terms energy: -76.311708 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -11.211 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -233.814462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.814462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.814462 (E_RNA) where: Base-Base interactions energy: -159.958 where: short stacking energy: -57.791 Base-Backbone interact. energy: -0.959 local terms energy: -72.897474 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -10.543 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: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -245.934949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.934949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.934949 (E_RNA) where: Base-Base interactions energy: -166.872 where: short stacking energy: -73.081 Base-Backbone interact. energy: -0.011 local terms energy: -79.052399 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -17.393 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: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -250.111871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.111871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.111871 (E_RNA) where: Base-Base interactions energy: -168.866 where: short stacking energy: -72.406 Base-Backbone interact. energy: 0.174 local terms energy: -81.420336 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -19.323 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -95.657705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.657705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.657705 (E_RNA) where: Base-Base interactions energy: -36.475 where: short stacking energy: -36.475 Base-Backbone interact. energy: -0.162 local terms energy: -59.020618 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -6.816 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: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -90.629056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.629056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.629056 (E_RNA) where: Base-Base interactions energy: -42.288 where: short stacking energy: -19.050 Base-Backbone interact. energy: -1.164 local terms energy: -47.177854 where: bonds (distance) C4'-P energy: -8.933 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -0.540 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -78.685841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.685841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.685841 (E_RNA) where: Base-Base interactions energy: -33.277 where: short stacking energy: -33.277 Base-Backbone interact. energy: 0.471 local terms energy: -45.879864 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: 0.233 tors. eta vs tors. theta energy: -0.855 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: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -279.498658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.498658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.498658 (E_RNA) where: Base-Base interactions energy: -198.961 where: short stacking energy: -76.725 Base-Backbone interact. energy: -0.071 local terms energy: -80.466921 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -9.906 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -279.397156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.397156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.397156 (E_RNA) where: Base-Base interactions energy: -188.684 where: short stacking energy: -77.483 Base-Backbone interact. energy: -0.361 local terms energy: -90.351779 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -24.552 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: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -275.949940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.949940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.949940 (E_RNA) where: Base-Base interactions energy: -192.875 where: short stacking energy: -80.342 Base-Backbone interact. energy: -0.020 local terms energy: -83.055110 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -24.933 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -237.525435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.525435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.525435 (E_RNA) where: Base-Base interactions energy: -162.386 where: short stacking energy: -53.232 Base-Backbone interact. energy: -1.058 local terms energy: -74.081489 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -11.621 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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -254.671336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.671336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.671336 (E_RNA) where: Base-Base interactions energy: -176.255 where: short stacking energy: -69.533 Base-Backbone interact. energy: -0.133 local terms energy: -78.282695 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -20.510 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -257.230873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.230873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.230873 (E_RNA) where: Base-Base interactions energy: -180.727 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.166 local terms energy: -76.338550 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -24.735 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -229.024974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.024974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.024974 (E_RNA) where: Base-Base interactions energy: -162.092 where: short stacking energy: -58.881 Base-Backbone interact. energy: -0.087 local terms energy: -66.846526 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -17.825 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -93.760151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.760151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.760151 (E_RNA) where: Base-Base interactions energy: -33.060 where: short stacking energy: -33.060 Base-Backbone interact. energy: -0.245 local terms energy: -60.455958 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -5.710 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: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -109.591931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.591931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.591931 (E_RNA) where: Base-Base interactions energy: -52.837 where: short stacking energy: -31.883 Base-Backbone interact. energy: -0.071 local terms energy: -56.684245 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -9.452 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -82.291685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.291685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.291685 (E_RNA) where: Base-Base interactions energy: -29.805 where: short stacking energy: -29.805 Base-Backbone interact. energy: 0.710 local terms energy: -53.196918 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -0.638 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -278.704304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.704304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.704304 (E_RNA) where: Base-Base interactions energy: -197.090 where: short stacking energy: -88.242 Base-Backbone interact. energy: -0.205 local terms energy: -81.408776 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -25.932 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: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -278.178810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.178810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.178810 (E_RNA) where: Base-Base interactions energy: -184.066 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.733 local terms energy: -93.379682 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -26.706 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -280.892819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.892819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.892819 (E_RNA) where: Base-Base interactions energy: -191.572 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.194 local terms energy: -89.126121 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -23.246 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: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -250.320165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.320165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.320165 (E_RNA) where: Base-Base interactions energy: -177.668 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.407 local terms energy: -72.245223 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -18.238 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -260.523021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.523021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.523021 (E_RNA) where: Base-Base interactions energy: -180.008 where: short stacking energy: -72.307 Base-Backbone interact. energy: -0.387 local terms energy: -80.128465 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -22.209 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -249.688703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.688703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.688703 (E_RNA) where: Base-Base interactions energy: -179.056 where: short stacking energy: -71.993 Base-Backbone interact. energy: -0.102 local terms energy: -70.531068 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -4.874 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.021 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: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -243.881384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.881384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.881384 (E_RNA) where: Base-Base interactions energy: -165.832 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.065 local terms energy: -77.984055 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -23.555 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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -96.507011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.507011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.507011 (E_RNA) where: Base-Base interactions energy: -34.085 where: short stacking energy: -28.862 Base-Backbone interact. energy: -0.149 local terms energy: -62.272796 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -5.816 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: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -100.535541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.535541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.535541 (E_RNA) where: Base-Base interactions energy: -50.169 where: short stacking energy: -28.892 Base-Backbone interact. energy: 0.524 local terms energy: -50.890423 where: bonds (distance) C4'-P energy: -8.318 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -5.664 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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -83.181549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.181549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.181549 (E_RNA) where: Base-Base interactions energy: -27.527 where: short stacking energy: -19.456 Base-Backbone interact. energy: -0.107 local terms energy: -55.548285 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -4.160 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -278.961574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.961574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.961574 (E_RNA) where: Base-Base interactions energy: -183.306 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.005 local terms energy: -95.650791 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -24.533 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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -272.181683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.181683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.181683 (E_RNA) where: Base-Base interactions energy: -182.515 where: short stacking energy: -73.157 Base-Backbone interact. energy: 0.163 local terms energy: -89.829883 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -272.161159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.161159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.161159 (E_RNA) where: Base-Base interactions energy: -181.219 where: short stacking energy: -76.418 Base-Backbone interact. energy: 0.036 local terms energy: -90.978334 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -21.901 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -275.810476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.810476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.810476 (E_RNA) where: Base-Base interactions energy: -187.879 where: short stacking energy: -79.889 Base-Backbone interact. energy: 0.035 local terms energy: -87.966468 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -25.369 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -258.081328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.081328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.081328 (E_RNA) where: Base-Base interactions energy: -177.252 where: short stacking energy: -72.425 Base-Backbone interact. energy: 0.793 local terms energy: -81.621772 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -25.030 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -237.690954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.690954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.690954 (E_RNA) where: Base-Base interactions energy: -161.229 where: short stacking energy: -67.405 Base-Backbone interact. energy: -0.125 local terms energy: -76.336249 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -16.951 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -240.525926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.525926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.525926 (E_RNA) where: Base-Base interactions energy: -161.122 where: short stacking energy: -62.766 Base-Backbone interact. energy: -0.774 local terms energy: -78.630503 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -20.849 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: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -98.281836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.281836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.281836 (E_RNA) where: Base-Base interactions energy: -34.278 where: short stacking energy: -35.236 Base-Backbone interact. energy: -0.144 local terms energy: -63.859566 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -7.075 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: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -87.726384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.726384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.726384 (E_RNA) where: Base-Base interactions energy: -30.321 where: short stacking energy: -30.321 Base-Backbone interact. energy: -0.094 local terms energy: -57.310840 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -4.597 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -81.099984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.099984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.099984 (E_RNA) where: Base-Base interactions energy: -32.541 where: short stacking energy: -32.541 Base-Backbone interact. energy: 0.478 local terms energy: -49.036985 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -7.377 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -5.478 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: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -283.758448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.758448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.758448 (E_RNA) where: Base-Base interactions energy: -198.263 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.286 local terms energy: -85.208913 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -23.472 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -259.118138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.118138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.118138 (E_RNA) where: Base-Base interactions energy: -178.986 where: short stacking energy: -80.143 Base-Backbone interact. energy: -0.164 local terms energy: -79.967592 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -20.519 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: 146 Temperature: 1.000000 Total energy: -268.189274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.189274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.189274 (E_RNA) where: Base-Base interactions energy: -178.686 where: short stacking energy: -70.128 Base-Backbone interact. energy: -0.088 local terms energy: -89.415622 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -23.873 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: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -269.030599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.030599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.030599 (E_RNA) where: Base-Base interactions energy: -183.365 where: short stacking energy: -75.802 Base-Backbone interact. energy: -0.241 local terms energy: -85.424080 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -23.928 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -258.410888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.410888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.410888 (E_RNA) where: Base-Base interactions energy: -177.516 where: short stacking energy: -64.778 Base-Backbone interact. energy: 0.165 local terms energy: -81.059067 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -23.363 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: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -229.505703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.505703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.505703 (E_RNA) where: Base-Base interactions energy: -159.913 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.014 local terms energy: -69.578597 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -16.642 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: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -242.519333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.519333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.519333 (E_RNA) where: Base-Base interactions energy: -168.773 where: short stacking energy: -64.309 Base-Backbone interact. energy: -0.039 local terms energy: -73.707288 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -11.829 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: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -127.508006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.508006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.508006 (E_RNA) where: Base-Base interactions energy: -75.194 where: short stacking energy: -41.413 Base-Backbone interact. energy: -0.229 local terms energy: -52.084885 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -10.562 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -83.290718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.290718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.290718 (E_RNA) where: Base-Base interactions energy: -27.556 where: short stacking energy: -25.963 Base-Backbone interact. energy: 0.817 local terms energy: -56.551672 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -9.905 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: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -80.881968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.881968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.881968 (E_RNA) where: Base-Base interactions energy: -32.491 where: short stacking energy: -27.425 Base-Backbone interact. energy: -0.306 local terms energy: -48.084439 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -3.895 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: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -287.250390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.250390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.250390 (E_RNA) where: Base-Base interactions energy: -198.772 where: short stacking energy: -87.009 Base-Backbone interact. energy: -0.015 local terms energy: -88.463654 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -22.674 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -271.281479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.281479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.281479 (E_RNA) where: Base-Base interactions energy: -182.272 where: short stacking energy: -77.397 Base-Backbone interact. energy: -0.003 local terms energy: -89.006157 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -24.024 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -273.606460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.606460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.606460 (E_RNA) where: Base-Base interactions energy: -183.266 where: short stacking energy: -74.048 Base-Backbone interact. energy: -0.006 local terms energy: -90.334511 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -22.262 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -255.284828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.284828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.284828 (E_RNA) where: Base-Base interactions energy: -171.060 where: short stacking energy: -59.429 Base-Backbone interact. energy: -0.084 local terms energy: -84.140898 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -16.588 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -262.321412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.321412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.321412 (E_RNA) where: Base-Base interactions energy: -183.139 where: short stacking energy: -71.275 Base-Backbone interact. energy: 1.721 local terms energy: -80.903906 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -22.585 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: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -243.907271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.907271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.907271 (E_RNA) where: Base-Base interactions energy: -168.880 where: short stacking energy: -73.630 Base-Backbone interact. energy: 1.743 local terms energy: -76.770824 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -11.415 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -221.387669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.387669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.387669 (E_RNA) where: Base-Base interactions energy: -146.524 where: short stacking energy: -60.836 Base-Backbone interact. energy: -0.067 local terms energy: -74.797257 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -17.680 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -92.115338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.115338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.115338 (E_RNA) where: Base-Base interactions energy: -36.781 where: short stacking energy: -34.219 Base-Backbone interact. energy: -0.067 local terms energy: -55.266698 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -1.817 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -82.411581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.411581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.411581 (E_RNA) where: Base-Base interactions energy: -27.060 where: short stacking energy: -27.060 Base-Backbone interact. energy: 3.569 local terms energy: -58.920740 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -81.965390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.965390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.965390 (E_RNA) where: Base-Base interactions energy: -30.403 where: short stacking energy: -12.562 Base-Backbone interact. energy: -0.423 local terms energy: -51.138877 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -4.702 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -277.391978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.391978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.391978 (E_RNA) where: Base-Base interactions energy: -194.463 where: short stacking energy: -79.841 Base-Backbone interact. energy: 0.426 local terms energy: -83.354988 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -25.132 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -282.639549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.639549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.639549 (E_RNA) where: Base-Base interactions energy: -202.606 where: short stacking energy: -83.100 Base-Backbone interact. energy: 2.408 local terms energy: -82.441056 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -23.683 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: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -268.198725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.198725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.198725 (E_RNA) where: Base-Base interactions energy: -188.272 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.191 local terms energy: -79.735669 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -20.424 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -254.339424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.339424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.339424 (E_RNA) where: Base-Base interactions energy: -168.354 where: short stacking energy: -64.488 Base-Backbone interact. energy: -0.633 local terms energy: -85.352333 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -21.582 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -257.508413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.508413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.508413 (E_RNA) where: Base-Base interactions energy: -172.603 where: short stacking energy: -72.870 Base-Backbone interact. energy: -0.267 local terms energy: -84.638533 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -20.482 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -251.115016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.115016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.115016 (E_RNA) where: Base-Base interactions energy: -165.224 where: short stacking energy: -68.942 Base-Backbone interact. energy: -0.805 local terms energy: -85.085852 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -21.055 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -248.606382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.606382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.606382 (E_RNA) where: Base-Base interactions energy: -166.926 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.178 local terms energy: -81.502678 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -10.232 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -92.252433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.252433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.252433 (E_RNA) where: Base-Base interactions energy: -32.467 where: short stacking energy: -32.467 Base-Backbone interact. energy: 0.408 local terms energy: -60.193432 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -7.786 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: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -88.366866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.366866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.366866 (E_RNA) where: Base-Base interactions energy: -28.049 where: short stacking energy: -24.172 Base-Backbone interact. energy: -0.075 local terms energy: -60.243764 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -2.911 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -82.082657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.082657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.082657 (E_RNA) where: Base-Base interactions energy: -25.818 where: short stacking energy: -24.717 Base-Backbone interact. energy: -0.182 local terms energy: -56.082550 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -1.210 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -284.043473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.043473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.043473 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -81.927 Base-Backbone interact. energy: -0.008 local terms energy: -83.326996 where: bonds (distance) C4'-P energy: -9.583 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -24.892 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: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -275.136932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.136932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.136932 (E_RNA) where: Base-Base interactions energy: -188.697 where: short stacking energy: -82.373 Base-Backbone interact. energy: -0.332 local terms energy: -86.108581 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -23.739 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: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -250.438893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.438893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.438893 (E_RNA) where: Base-Base interactions energy: -171.661 where: short stacking energy: -71.536 Base-Backbone interact. energy: -0.855 local terms energy: -77.923282 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -20.846 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: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -271.223745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.223745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.223745 (E_RNA) where: Base-Base interactions energy: -184.788 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.020 local terms energy: -86.415926 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -23.164 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -263.395646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.395646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.395646 (E_RNA) where: Base-Base interactions energy: -189.220 where: short stacking energy: -78.852 Base-Backbone interact. energy: -0.090 local terms energy: -74.086011 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -10.711 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -22.997 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -240.835281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.835281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.835281 (E_RNA) where: Base-Base interactions energy: -159.581 where: short stacking energy: -66.103 Base-Backbone interact. energy: -0.003 local terms energy: -81.252022 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -13.144 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: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -239.123520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.123520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.123520 (E_RNA) where: Base-Base interactions energy: -165.153 where: short stacking energy: -68.330 Base-Backbone interact. energy: -0.007 local terms energy: -73.963084 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -16.194 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -90.545788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.545788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.545788 (E_RNA) where: Base-Base interactions energy: -46.205 where: short stacking energy: -19.938 Base-Backbone interact. energy: 1.639 local terms energy: -45.979173 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: 0.182 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -91.753900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.753900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.753900 (E_RNA) where: Base-Base interactions energy: -35.408 where: short stacking energy: -25.726 Base-Backbone interact. energy: -0.139 local terms energy: -56.207167 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: 1.954 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: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -86.232182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.232182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.232182 (E_RNA) where: Base-Base interactions energy: -35.513 where: short stacking energy: -28.066 Base-Backbone interact. energy: -0.500 local terms energy: -50.219885 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -6.263 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: 2.457 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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -279.502936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.502936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.502936 (E_RNA) where: Base-Base interactions energy: -188.643 where: short stacking energy: -77.737 Base-Backbone interact. energy: -0.006 local terms energy: -90.853615 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -23.362 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -278.246394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.246394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.246394 (E_RNA) where: Base-Base interactions energy: -190.602 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.098 local terms energy: -87.546345 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -26.634 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -274.273084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.273084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.273084 (E_RNA) where: Base-Base interactions energy: -183.744 where: short stacking energy: -80.470 Base-Backbone interact. energy: -0.002 local terms energy: -90.527121 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -24.586 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: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -259.440830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.440830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.440830 (E_RNA) where: Base-Base interactions energy: -177.315 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.010 local terms energy: -82.115677 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -22.229 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -246.533295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.533295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.533295 (E_RNA) where: Base-Base interactions energy: -167.491 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.182 local terms energy: -78.860316 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -17.862 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -235.276859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.276859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.276859 (E_RNA) where: Base-Base interactions energy: -157.021 where: short stacking energy: -63.740 Base-Backbone interact. energy: -0.128 local terms energy: -78.127201 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.664 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -249.736748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.736748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.736748 (E_RNA) where: Base-Base interactions energy: -174.214 where: short stacking energy: -68.038 Base-Backbone interact. energy: -0.015 local terms energy: -75.507460 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -21.935 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -87.962703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.962703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.962703 (E_RNA) where: Base-Base interactions energy: -47.544 where: short stacking energy: -24.405 Base-Backbone interact. energy: -0.437 local terms energy: -39.981548 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: 2.593 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -84.484058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.484058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.484058 (E_RNA) where: Base-Base interactions energy: -32.659 where: short stacking energy: -32.659 Base-Backbone interact. energy: -0.587 local terms energy: -51.238049 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: 1.057 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -91.562736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.562736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.562736 (E_RNA) where: Base-Base interactions energy: -35.942 where: short stacking energy: -35.942 Base-Backbone interact. energy: -0.123 local terms energy: -55.498579 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -7.208 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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -284.351429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.351429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.351429 (E_RNA) where: Base-Base interactions energy: -190.590 where: short stacking energy: -80.497 Base-Backbone interact. energy: -0.003 local terms energy: -93.758540 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -22.514 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -278.740170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.740170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.740170 (E_RNA) where: Base-Base interactions energy: -190.832 where: short stacking energy: -80.747 Base-Backbone interact. energy: 0.223 local terms energy: -88.131302 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -23.191 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: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -273.076019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.076019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.076019 (E_RNA) where: Base-Base interactions energy: -188.409 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.003 local terms energy: -84.664374 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -25.387 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: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -263.755115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.755115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.755115 (E_RNA) where: Base-Base interactions energy: -175.863 where: short stacking energy: -73.090 Base-Backbone interact. energy: -0.143 local terms energy: -87.749161 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -21.870 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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -258.321831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.321831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.321831 (E_RNA) where: Base-Base interactions energy: -172.487 where: short stacking energy: -72.830 Base-Backbone interact. energy: -0.100 local terms energy: -85.735049 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -25.328 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -253.375781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.375781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.375781 (E_RNA) where: Base-Base interactions energy: -177.868 where: short stacking energy: -73.684 Base-Backbone interact. energy: -0.002 local terms energy: -75.505213 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -8.859 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: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -236.021914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.021914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.021914 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.002 local terms energy: -69.976582 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -17.927 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: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -89.528191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.528191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.528191 (E_RNA) where: Base-Base interactions energy: -46.624 where: short stacking energy: -27.130 Base-Backbone interact. energy: -0.674 local terms energy: -42.229980 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -9.740 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -92.203473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.203473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.203473 (E_RNA) where: Base-Base interactions energy: -33.310 where: short stacking energy: -23.683 Base-Backbone interact. energy: 0.888 local terms energy: -59.781225 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -5.277 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -94.450926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.450926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.450926 (E_RNA) where: Base-Base interactions energy: -38.254 where: short stacking energy: -34.698 Base-Backbone interact. energy: -0.298 local terms energy: -55.899514 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -0.968 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -282.882737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.882737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.882737 (E_RNA) where: Base-Base interactions energy: -195.915 where: short stacking energy: -83.374 Base-Backbone interact. energy: -0.132 local terms energy: -86.835940 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -23.749 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -278.974101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.974101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.974101 (E_RNA) where: Base-Base interactions energy: -200.466 where: short stacking energy: -77.543 Base-Backbone interact. energy: -0.030 local terms energy: -78.477368 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -22.819 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: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -280.120104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.120104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.120104 (E_RNA) where: Base-Base interactions energy: -192.504 where: short stacking energy: -81.991 Base-Backbone interact. energy: -0.368 local terms energy: -87.248191 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -25.291 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: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -252.197712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.197712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.197712 (E_RNA) where: Base-Base interactions energy: -174.736 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.338 local terms energy: -77.124611 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -10.927 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -263.822076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.822076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.822076 (E_RNA) where: Base-Base interactions energy: -183.608 where: short stacking energy: -74.530 Base-Backbone interact. energy: 0.758 local terms energy: -80.971277 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -23.520 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: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -252.457491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.457491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.457491 (E_RNA) where: Base-Base interactions energy: -181.633 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.022 local terms energy: -70.802514 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -19.002 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -231.778822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.778822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.778822 (E_RNA) where: Base-Base interactions energy: -155.457 where: short stacking energy: -63.318 Base-Backbone interact. energy: 0.188 local terms energy: -76.510130 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -16.646 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: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -97.025923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.025923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.025923 (E_RNA) where: Base-Base interactions energy: -46.962 where: short stacking energy: -30.678 Base-Backbone interact. energy: -0.627 local terms energy: -49.437258 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -10.321 flat angles P-C4'-P energy: -6.969 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: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -94.394805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.394805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.394805 (E_RNA) where: Base-Base interactions energy: -38.122 where: short stacking energy: -36.634 Base-Backbone interact. energy: -0.148 local terms energy: -56.124781 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -8.135 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -94.542550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.542550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.542550 (E_RNA) where: Base-Base interactions energy: -44.196 where: short stacking energy: -33.196 Base-Backbone interact. energy: 0.090 local terms energy: -50.436606 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -9.000 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -279.490511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.490511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.490511 (E_RNA) where: Base-Base interactions energy: -187.215 where: short stacking energy: -78.687 Base-Backbone interact. energy: -0.006 local terms energy: -92.269355 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -274.267005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.267005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.267005 (E_RNA) where: Base-Base interactions energy: -188.783 where: short stacking energy: -82.031 Base-Backbone interact. energy: -0.003 local terms energy: -85.481113 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -24.468 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: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -279.867483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.867483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.867483 (E_RNA) where: Base-Base interactions energy: -193.387 where: short stacking energy: -79.898 Base-Backbone interact. energy: -0.009 local terms energy: -86.471301 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -23.136 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -276.090900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.090900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.090900 (E_RNA) where: Base-Base interactions energy: -184.986 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.077 local terms energy: -91.028063 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -24.360 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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -250.995489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.995489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.995489 (E_RNA) where: Base-Base interactions energy: -174.006 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.472 local terms energy: -76.516661 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -252.378449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.378449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.378449 (E_RNA) where: Base-Base interactions energy: -174.428 where: short stacking energy: -73.791 Base-Backbone interact. energy: -0.023 local terms energy: -77.926917 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -19.987 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -229.963592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.963592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.963592 (E_RNA) where: Base-Base interactions energy: -155.945 where: short stacking energy: -63.857 Base-Backbone interact. energy: -0.077 local terms energy: -73.941905 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -17.760 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -93.509156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.509156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.509156 (E_RNA) where: Base-Base interactions energy: -35.585 where: short stacking energy: -35.585 Base-Backbone interact. energy: -0.222 local terms energy: -57.702579 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -6.098 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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -88.106079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.106079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.106079 (E_RNA) where: Base-Base interactions energy: -38.800 where: short stacking energy: -33.970 Base-Backbone interact. energy: 0.418 local terms energy: -49.724148 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -6.847 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -4.069 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: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -87.500785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.500785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.500785 (E_RNA) where: Base-Base interactions energy: -25.081 where: short stacking energy: -23.243 Base-Backbone interact. energy: -0.172 local terms energy: -62.247800 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -5.542 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: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -288.908672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.908672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.908672 (E_RNA) where: Base-Base interactions energy: -197.001 where: short stacking energy: -83.725 Base-Backbone interact. energy: -0.699 local terms energy: -91.208674 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -26.076 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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -275.803882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.803882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.803882 (E_RNA) where: Base-Base interactions energy: -192.744 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.347 local terms energy: -82.712018 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -23.122 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -273.349813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.349813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.349813 (E_RNA) where: Base-Base interactions energy: -179.359 where: short stacking energy: -72.426 Base-Backbone interact. energy: -0.001 local terms energy: -93.989922 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -24.438 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -261.675849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.675849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.675849 (E_RNA) where: Base-Base interactions energy: -174.459 where: short stacking energy: -67.734 Base-Backbone interact. energy: -0.271 local terms energy: -86.946242 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -23.865 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -245.563108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.563108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.563108 (E_RNA) where: Base-Base interactions energy: -173.300 where: short stacking energy: -71.499 Base-Backbone interact. energy: -1.224 local terms energy: -71.038987 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -20.464 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -253.125039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.125039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.125039 (E_RNA) where: Base-Base interactions energy: -168.485 where: short stacking energy: -71.303 Base-Backbone interact. energy: -0.017 local terms energy: -84.622802 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -21.217 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -241.428902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.428902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.428902 (E_RNA) where: Base-Base interactions energy: -161.284 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.066 local terms energy: -80.079209 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -13.066 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -96.152087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.152087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.152087 (E_RNA) where: Base-Base interactions energy: -39.611 where: short stacking energy: -35.646 Base-Backbone interact. energy: -0.092 local terms energy: -56.449352 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -1.201 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: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -103.243741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.243741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.243741 (E_RNA) where: Base-Base interactions energy: -52.421 where: short stacking energy: -21.299 Base-Backbone interact. energy: -1.144 local terms energy: -49.678362 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -4.225 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: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -75.591904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.591904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.591904 (E_RNA) where: Base-Base interactions energy: -36.556 where: short stacking energy: -31.018 Base-Backbone interact. energy: -0.469 local terms energy: -38.567280 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -4.137 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -282.732418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.732418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.732418 (E_RNA) where: Base-Base interactions energy: -192.798 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.000 local terms energy: -89.934537 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -12.864 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: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -271.392949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.392949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.392949 (E_RNA) where: Base-Base interactions energy: -185.328 where: short stacking energy: -76.163 Base-Backbone interact. energy: 0.207 local terms energy: -86.272316 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -267.725781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.725781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.725781 (E_RNA) where: Base-Base interactions energy: -186.365 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.005 local terms energy: -81.355443 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -24.012 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: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -264.937486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.937486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.937486 (E_RNA) where: Base-Base interactions energy: -176.711 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.728 local terms energy: -87.498058 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -20.714 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -253.538522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.538522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.538522 (E_RNA) where: Base-Base interactions energy: -173.244 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.162 local terms energy: -80.132281 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_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: 155 Temperature: 1.150000 Total energy: -250.240413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.240413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.240413 (E_RNA) where: Base-Base interactions energy: -177.217 where: short stacking energy: -72.934 Base-Backbone interact. energy: -0.013 local terms energy: -73.010028 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -23.116 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: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -245.177939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.177939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.177939 (E_RNA) where: Base-Base interactions energy: -164.925 where: short stacking energy: -70.084 Base-Backbone interact. energy: -0.150 local terms energy: -80.103639 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -23.373 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: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -98.782486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.782486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.782486 (E_RNA) where: Base-Base interactions energy: -39.339 where: short stacking energy: -23.845 Base-Backbone interact. energy: -0.053 local terms energy: -59.390823 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: 0.049 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -78.490180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.490180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.490180 (E_RNA) where: Base-Base interactions energy: -23.542 where: short stacking energy: -20.627 Base-Backbone interact. energy: 4.348 local terms energy: -59.295484 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -3.643 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: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -86.440781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.440781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.440781 (E_RNA) where: Base-Base interactions energy: -23.267 where: short stacking energy: -23.267 Base-Backbone interact. energy: -0.206 local terms energy: -62.968270 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.268 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -281.146655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.146655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.146655 (E_RNA) where: Base-Base interactions energy: -197.615 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.011 local terms energy: -83.520635 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -22.567 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -280.445070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.445070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.445070 (E_RNA) where: Base-Base interactions energy: -195.869 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.005 local terms energy: -84.571099 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -24.443 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -264.678855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.678855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.678855 (E_RNA) where: Base-Base interactions energy: -184.214 where: short stacking energy: -71.689 Base-Backbone interact. energy: -0.011 local terms energy: -80.453889 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -19.938 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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -264.884850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.884850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.884850 (E_RNA) where: Base-Base interactions energy: -187.697 where: short stacking energy: -77.765 Base-Backbone interact. energy: -0.002 local terms energy: -77.186285 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -9.753 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: 156 Temperature: 1.100000 Total energy: -256.014023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.014023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.014023 (E_RNA) where: Base-Base interactions energy: -168.761 where: short stacking energy: -69.398 Base-Backbone interact. energy: -0.058 local terms energy: -87.195900 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -21.287 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -246.786508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.786508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.786508 (E_RNA) where: Base-Base interactions energy: -175.051 where: short stacking energy: -68.864 Base-Backbone interact. energy: -0.099 local terms energy: -71.636558 where: bonds (distance) C4'-P energy: -8.183 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -11.888 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -229.003139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.003139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.003139 (E_RNA) where: Base-Base interactions energy: -157.197 where: short stacking energy: -60.957 Base-Backbone interact. energy: 0.276 local terms energy: -72.081852 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -15.289 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: 156 Temperature: 1.250000 Total energy: -123.820305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.820305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.820305 (E_RNA) where: Base-Base interactions energy: -83.140 where: short stacking energy: -43.497 Base-Backbone interact. energy: 0.093 local terms energy: -40.772998 where: bonds (distance) C4'-P energy: -6.894 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -5.376 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: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -89.699644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.699644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.699644 (E_RNA) where: Base-Base interactions energy: -28.401 where: short stacking energy: -27.751 Base-Backbone interact. energy: -1.042 local terms energy: -60.256931 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -5.169 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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -93.778737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.778737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.778737 (E_RNA) where: Base-Base interactions energy: -37.200 where: short stacking energy: -31.433 Base-Backbone interact. energy: 0.864 local terms energy: -57.443210 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -11.929 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: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -280.632255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.632255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.632255 (E_RNA) where: Base-Base interactions energy: -196.100 where: short stacking energy: -80.041 Base-Backbone interact. energy: -0.030 local terms energy: -84.502415 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -24.204 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: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -277.185020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.185020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.185020 (E_RNA) where: Base-Base interactions energy: -190.214 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.002 local terms energy: -86.968740 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -22.738 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: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -268.283793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.283793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.283793 (E_RNA) where: Base-Base interactions energy: -185.087 where: short stacking energy: -76.478 Base-Backbone interact. energy: -0.006 local terms energy: -83.190905 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -21.272 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -273.550774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.550774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.550774 (E_RNA) where: Base-Base interactions energy: -187.560 where: short stacking energy: -77.670 Base-Backbone interact. energy: -0.047 local terms energy: -85.943749 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -20.798 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -246.467923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.467923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.467923 (E_RNA) where: Base-Base interactions energy: -178.277 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.115 local terms energy: -68.076611 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -16.306 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: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -250.560356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.560356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.560356 (E_RNA) where: Base-Base interactions energy: -167.632 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.115 local terms energy: -82.813719 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -20.358 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -250.412970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.412970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.412970 (E_RNA) where: Base-Base interactions energy: -167.330 where: short stacking energy: -69.539 Base-Backbone interact. energy: -0.003 local terms energy: -83.079861 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -22.993 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: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -108.486499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.486499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.486499 (E_RNA) where: Base-Base interactions energy: -54.195 where: short stacking energy: -20.524 Base-Backbone interact. energy: -0.736 local terms energy: -53.555057 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: 1.266 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: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -89.669946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.669946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.669946 (E_RNA) where: Base-Base interactions energy: -37.018 where: short stacking energy: -31.831 Base-Backbone interact. energy: -0.289 local terms energy: -52.362465 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: 1.530 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: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -80.340448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.340448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.340448 (E_RNA) where: Base-Base interactions energy: -24.015 where: short stacking energy: -22.171 Base-Backbone interact. energy: -0.680 local terms energy: -55.645675 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: 2.290 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -287.002368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.002368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.002368 (E_RNA) where: Base-Base interactions energy: -193.981 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.279 local terms energy: -92.742109 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -23.564 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -279.057672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.057672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.057672 (E_RNA) where: Base-Base interactions energy: -193.203 where: short stacking energy: -74.838 Base-Backbone interact. energy: 0.137 local terms energy: -85.992248 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -25.371 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -279.214696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.214696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.214696 (E_RNA) where: Base-Base interactions energy: -195.228 where: short stacking energy: -81.431 Base-Backbone interact. energy: -0.128 local terms energy: -83.858125 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -253.832544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.832544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.832544 (E_RNA) where: Base-Base interactions energy: -177.488 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.162 local terms energy: -76.182697 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -19.394 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: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -243.536352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.536352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.536352 (E_RNA) where: Base-Base interactions energy: -164.612 where: short stacking energy: -69.747 Base-Backbone interact. energy: -0.332 local terms energy: -78.592455 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -18.949 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -244.681043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.681043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.681043 (E_RNA) where: Base-Base interactions energy: -160.957 where: short stacking energy: -70.788 Base-Backbone interact. energy: -0.551 local terms energy: -83.172357 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -24.867 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: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -242.798379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.798379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.798379 (E_RNA) where: Base-Base interactions energy: -161.655 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.098 local terms energy: -81.045523 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -23.102 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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -91.028982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.028982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.028982 (E_RNA) where: Base-Base interactions energy: -34.020 where: short stacking energy: -29.746 Base-Backbone interact. energy: 0.617 local terms energy: -57.626576 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -2.929 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: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -89.142880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.142880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.142880 (E_RNA) where: Base-Base interactions energy: -32.273 where: short stacking energy: -32.199 Base-Backbone interact. energy: -0.314 local terms energy: -56.555550 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -4.274 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: 158 Temperature: 1.350000 Total energy: -81.830849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.830849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.830849 (E_RNA) where: Base-Base interactions energy: -26.839 where: short stacking energy: -22.146 Base-Backbone interact. energy: 0.126 local terms energy: -55.117397 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -1.572 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: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -281.150890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.150890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.150890 (E_RNA) where: Base-Base interactions energy: -189.993 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.005 local terms energy: -91.152258 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -26.165 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -272.538611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.538611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.538611 (E_RNA) where: Base-Base interactions energy: -194.716 where: short stacking energy: -77.846 Base-Backbone interact. energy: -0.003 local terms energy: -77.820488 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -24.756 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: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -275.659459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.659459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.659459 (E_RNA) where: Base-Base interactions energy: -186.660 where: short stacking energy: -77.128 Base-Backbone interact. energy: -0.185 local terms energy: -88.813765 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -24.132 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -256.465795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.465795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.465795 (E_RNA) where: Base-Base interactions energy: -170.968 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.146 local terms energy: -85.352292 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -247.827778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.827778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.827778 (E_RNA) where: Base-Base interactions energy: -161.935 where: short stacking energy: -70.825 Base-Backbone interact. energy: -0.056 local terms energy: -85.836762 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -16.432 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: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -234.974455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.974455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.974455 (E_RNA) where: Base-Base interactions energy: -161.412 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.143 local terms energy: -73.419319 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -16.368 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: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -240.413341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.413341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.413341 (E_RNA) where: Base-Base interactions energy: -172.157 where: short stacking energy: -70.821 Base-Backbone interact. energy: -0.286 local terms energy: -67.969858 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -20.086 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -101.277100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.277100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.277100 (E_RNA) where: Base-Base interactions energy: -34.050 where: short stacking energy: -32.243 Base-Backbone interact. energy: -0.122 local terms energy: -67.105371 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -12.448 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -93.699148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.699148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.699148 (E_RNA) where: Base-Base interactions energy: -31.755 where: short stacking energy: -21.184 Base-Backbone interact. energy: -0.075 local terms energy: -61.868660 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -4.278 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: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -79.492217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.492217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.492217 (E_RNA) where: Base-Base interactions energy: -29.862 where: short stacking energy: -21.764 Base-Backbone interact. energy: 0.942 local terms energy: -50.572431 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -10.596 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: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -287.796780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.796780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.796780 (E_RNA) where: Base-Base interactions energy: -195.910 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.000 local terms energy: -91.886673 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -25.927 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -275.308347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.308347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.308347 (E_RNA) where: Base-Base interactions energy: -192.080 where: short stacking energy: -78.043 Base-Backbone interact. energy: 0.139 local terms energy: -83.367669 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -9.037 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -271.600222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.600222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.600222 (E_RNA) where: Base-Base interactions energy: -185.180 where: short stacking energy: -77.748 Base-Backbone interact. energy: -0.018 local terms energy: -86.402834 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -24.559 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -249.441740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.441740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.441740 (E_RNA) where: Base-Base interactions energy: -169.934 where: short stacking energy: -64.296 Base-Backbone interact. energy: -0.149 local terms energy: -79.358582 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -17.621 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -268.661846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.661846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.661846 (E_RNA) where: Base-Base interactions energy: -184.939 where: short stacking energy: -72.711 Base-Backbone interact. energy: -0.001 local terms energy: -83.722458 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -23.721 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -253.646634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.646634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.646634 (E_RNA) where: Base-Base interactions energy: -170.727 where: short stacking energy: -70.740 Base-Backbone interact. energy: -0.005 local terms energy: -82.914830 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -21.886 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -231.798276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.798276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.798276 (E_RNA) where: Base-Base interactions energy: -156.155 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.173 local terms energy: -75.470028 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -17.783 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: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -81.652458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.652458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.652458 (E_RNA) where: Base-Base interactions energy: -26.091 where: short stacking energy: -18.636 Base-Backbone interact. energy: -0.114 local terms energy: -55.447058 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -9.359 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: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -86.561143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.561143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.561143 (E_RNA) where: Base-Base interactions energy: -37.771 where: short stacking energy: -36.143 Base-Backbone interact. energy: -0.359 local terms energy: -48.431967 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -2.782 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -77.857291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.857291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.857291 (E_RNA) where: Base-Base interactions energy: -30.443 where: short stacking energy: -23.447 Base-Backbone interact. energy: 0.088 local terms energy: -47.501968 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -0.028 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -283.409575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.409575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.409575 (E_RNA) where: Base-Base interactions energy: -194.030 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.003 local terms energy: -89.377102 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -25.153 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -280.007441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.007441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.007441 (E_RNA) where: Base-Base interactions energy: -193.698 where: short stacking energy: -82.199 Base-Backbone interact. energy: -0.002 local terms energy: -86.307371 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -25.016 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -277.188651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.188651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.188651 (E_RNA) where: Base-Base interactions energy: -193.709 where: short stacking energy: -84.609 Base-Backbone interact. energy: -0.404 local terms energy: -83.074833 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -25.677 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -274.906884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.906884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.906884 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.902 local terms energy: -76.414593 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -10.445 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -24.567 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -244.645568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.645568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.645568 (E_RNA) where: Base-Base interactions energy: -169.001 where: short stacking energy: -74.429 Base-Backbone interact. energy: -0.982 local terms energy: -74.662785 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -21.029 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -250.028180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.028180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.028180 (E_RNA) where: Base-Base interactions energy: -178.181 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.100 local terms energy: -71.747462 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -10.079 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -23.465 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -240.322370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.322370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.322370 (E_RNA) where: Base-Base interactions energy: -163.942 where: short stacking energy: -66.116 Base-Backbone interact. energy: -0.099 local terms energy: -76.281525 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -5.160 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -92.033415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.033415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.033415 (E_RNA) where: Base-Base interactions energy: -40.643 where: short stacking energy: -27.443 Base-Backbone interact. energy: -0.552 local terms energy: -50.838348 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -2.758 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: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -91.693396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.693396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.693396 (E_RNA) where: Base-Base interactions energy: -39.787 where: short stacking energy: -39.787 Base-Backbone interact. energy: -0.048 local terms energy: -51.857745 where: bonds (distance) C4'-P energy: -9.733 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -7.859 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: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -82.425646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.425646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.425646 (E_RNA) where: Base-Base interactions energy: -25.069 where: short stacking energy: -25.551 Base-Backbone interact. energy: -0.237 local terms energy: -57.119198 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: 0.704 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: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -286.727984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.727984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.727984 (E_RNA) where: Base-Base interactions energy: -200.233 where: short stacking energy: -82.934 Base-Backbone interact. energy: -0.004 local terms energy: -86.490887 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -26.871 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: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -280.168228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.168228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.168228 (E_RNA) where: Base-Base interactions energy: -195.646 where: short stacking energy: -81.354 Base-Backbone interact. energy: 0.242 local terms energy: -84.764035 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -12.421 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: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -260.532192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.532192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.532192 (E_RNA) where: Base-Base interactions energy: -180.318 where: short stacking energy: -64.349 Base-Backbone interact. energy: -0.157 local terms energy: -80.056510 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -13.479 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: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -263.756230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.756230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.756230 (E_RNA) where: Base-Base interactions energy: -175.749 where: short stacking energy: -76.765 Base-Backbone interact. energy: -0.005 local terms energy: -88.001633 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -25.202 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: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -267.481853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.481853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.481853 (E_RNA) where: Base-Base interactions energy: -184.820 where: short stacking energy: -78.950 Base-Backbone interact. energy: -0.006 local terms energy: -82.655794 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -23.559 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -249.102938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.102938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.102938 (E_RNA) where: Base-Base interactions energy: -171.907 where: short stacking energy: -68.889 Base-Backbone interact. energy: 1.791 local terms energy: -78.987066 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -10.199 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -241.307092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.307092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.307092 (E_RNA) where: Base-Base interactions energy: -167.160 where: short stacking energy: -68.712 Base-Backbone interact. energy: -0.283 local terms energy: -73.863868 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -21.045 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -98.267128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.267128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.267128 (E_RNA) where: Base-Base interactions energy: -39.095 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.157 local terms energy: -59.015072 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -11.698 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -85.080694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.080694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.080694 (E_RNA) where: Base-Base interactions energy: -34.117 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.264 local terms energy: -50.699545 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -5.237 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: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -80.865329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.865329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.865329 (E_RNA) where: Base-Base interactions energy: -24.710 where: short stacking energy: -23.611 Base-Backbone interact. energy: -1.660 local terms energy: -54.494886 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -0.927 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: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -282.887789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.887789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.887789 (E_RNA) where: Base-Base interactions energy: -194.170 where: short stacking energy: -83.610 Base-Backbone interact. energy: -0.002 local terms energy: -88.715455 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -22.823 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -282.320388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.320388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.320388 (E_RNA) where: Base-Base interactions energy: -197.143 where: short stacking energy: -79.564 Base-Backbone interact. energy: -0.568 local terms energy: -84.608727 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -11.695 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -268.142703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.142703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.142703 (E_RNA) where: Base-Base interactions energy: -187.252 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.003 local terms energy: -80.888022 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -21.578 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: 163 Temperature: 1.050000 Total energy: -272.079207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.079207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.079207 (E_RNA) where: Base-Base interactions energy: -183.921 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.593 local terms energy: -87.564389 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -23.570 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -258.673583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.673583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.673583 (E_RNA) where: Base-Base interactions energy: -175.363 where: short stacking energy: -74.427 Base-Backbone interact. energy: -0.148 local terms energy: -83.162397 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -23.521 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: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -256.652591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.652591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.652591 (E_RNA) where: Base-Base interactions energy: -172.164 where: short stacking energy: -79.367 Base-Backbone interact. energy: -0.004 local terms energy: -84.484906 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -20.906 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: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -249.946922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.946922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.946922 (E_RNA) where: Base-Base interactions energy: -176.034 where: short stacking energy: -73.918 Base-Backbone interact. energy: 1.265 local terms energy: -75.177745 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -23.700 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: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -93.762704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.762704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.762704 (E_RNA) where: Base-Base interactions energy: -33.695 where: short stacking energy: -32.617 Base-Backbone interact. energy: -0.401 local terms energy: -59.666740 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: 0.875 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: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -80.343101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.343101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.343101 (E_RNA) where: Base-Base interactions energy: -30.494 where: short stacking energy: -30.494 Base-Backbone interact. energy: -0.095 local terms energy: -49.754502 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -6.069 flat angles P-C4'-P energy: -7.995 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -84.459629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.459629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.459629 (E_RNA) where: Base-Base interactions energy: -31.068 where: short stacking energy: -22.608 Base-Backbone interact. energy: -0.344 local terms energy: -53.047305 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -5.758 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: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -285.971769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.971769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.971769 (E_RNA) where: Base-Base interactions energy: -195.766 where: short stacking energy: -80.710 Base-Backbone interact. energy: -0.027 local terms energy: -90.179454 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -26.532 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: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -285.013897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.013897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.013897 (E_RNA) where: Base-Base interactions energy: -189.954 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.746 local terms energy: -94.313938 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -256.954481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.954481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.954481 (E_RNA) where: Base-Base interactions energy: -171.747 where: short stacking energy: -64.566 Base-Backbone interact. energy: -0.541 local terms energy: -84.666905 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -17.505 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: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -248.793736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.793736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.793736 (E_RNA) where: Base-Base interactions energy: -161.600 where: short stacking energy: -68.182 Base-Backbone interact. energy: -0.127 local terms energy: -87.066805 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -21.625 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: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -262.651876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.651876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.651876 (E_RNA) where: Base-Base interactions energy: -183.448 where: short stacking energy: -67.679 Base-Backbone interact. energy: -0.099 local terms energy: -79.104850 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -246.212077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.212077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.212077 (E_RNA) where: Base-Base interactions energy: -168.430 where: short stacking energy: -70.231 Base-Backbone interact. energy: 0.138 local terms energy: -77.920097 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -19.549 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: 164 Temperature: 1.200000 Total energy: -239.280297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.280297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.280297 (E_RNA) where: Base-Base interactions energy: -166.544 where: short stacking energy: -63.879 Base-Backbone interact. energy: -0.155 local terms energy: -72.581590 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -14.053 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: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -100.625698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.625698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.625698 (E_RNA) where: Base-Base interactions energy: -42.345 where: short stacking energy: -18.073 Base-Backbone interact. energy: -0.032 local terms energy: -58.248543 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: 2.970 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: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -79.546004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.546004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.546004 (E_RNA) where: Base-Base interactions energy: -26.737 where: short stacking energy: -26.737 Base-Backbone interact. energy: -0.241 local terms energy: -52.568044 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -0.914 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: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -86.435476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.435476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.435476 (E_RNA) where: Base-Base interactions energy: -34.520 where: short stacking energy: -29.459 Base-Backbone interact. energy: -0.105 local terms energy: -51.810225 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -7.588 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: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -282.217921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.217921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.217921 (E_RNA) where: Base-Base interactions energy: -189.586 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.000 local terms energy: -92.631289 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -24.611 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -276.255546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.255546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.255546 (E_RNA) where: Base-Base interactions energy: -185.840 where: short stacking energy: -78.058 Base-Backbone interact. energy: -0.104 local terms energy: -90.311859 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -25.628 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -260.815612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.815612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.815612 (E_RNA) where: Base-Base interactions energy: -175.391 where: short stacking energy: -77.031 Base-Backbone interact. energy: -0.332 local terms energy: -85.092402 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -23.148 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -277.010640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.010640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.010640 (E_RNA) where: Base-Base interactions energy: -189.231 where: short stacking energy: -79.672 Base-Backbone interact. energy: -0.165 local terms energy: -87.614613 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -23.431 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -240.229012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.229012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.229012 (E_RNA) where: Base-Base interactions energy: -161.618 where: short stacking energy: -63.960 Base-Backbone interact. energy: 0.165 local terms energy: -78.776671 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -17.078 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: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -264.296556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.296556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.296556 (E_RNA) where: Base-Base interactions energy: -180.180 where: short stacking energy: -72.044 Base-Backbone interact. energy: -0.075 local terms energy: -84.041990 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -22.343 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: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -258.930783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.930783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.930783 (E_RNA) where: Base-Base interactions energy: -183.583 where: short stacking energy: -77.922 Base-Backbone interact. energy: -0.107 local terms energy: -75.241268 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -23.527 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -91.699305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.699305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.699305 (E_RNA) where: Base-Base interactions energy: -31.623 where: short stacking energy: -31.623 Base-Backbone interact. energy: -0.157 local terms energy: -59.919896 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -11.132 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -89.808242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.808242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.808242 (E_RNA) where: Base-Base interactions energy: -30.711 where: short stacking energy: -30.711 Base-Backbone interact. energy: 0.303 local terms energy: -59.399542 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -5.150 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: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -76.479204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.479204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.479204 (E_RNA) where: Base-Base interactions energy: -32.936 where: short stacking energy: -26.971 Base-Backbone interact. energy: -0.343 local terms energy: -43.200350 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -11.859 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: 5.049 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: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -283.752802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.752802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.752802 (E_RNA) where: Base-Base interactions energy: -195.040 where: short stacking energy: -81.165 Base-Backbone interact. energy: -0.005 local terms energy: -88.708025 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -25.808 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -278.047338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.047338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.047338 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -77.236 Base-Backbone interact. energy: -1.138 local terms energy: -94.294292 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -24.580 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -277.427243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.427243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.427243 (E_RNA) where: Base-Base interactions energy: -198.369 where: short stacking energy: -78.520 Base-Backbone interact. energy: -0.003 local terms energy: -79.055179 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -24.563 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -262.413427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.413427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.413427 (E_RNA) where: Base-Base interactions energy: -181.678 where: short stacking energy: -74.047 Base-Backbone interact. energy: -0.009 local terms energy: -80.725837 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -21.587 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -262.310484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.310484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.310484 (E_RNA) where: Base-Base interactions energy: -178.310 where: short stacking energy: -71.345 Base-Backbone interact. energy: -1.113 local terms energy: -82.887138 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -20.671 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -260.746979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.746979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.746979 (E_RNA) where: Base-Base interactions energy: -178.785 where: short stacking energy: -77.517 Base-Backbone interact. energy: -0.006 local terms energy: -81.955835 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -24.123 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -261.628315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.628315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.628315 (E_RNA) where: Base-Base interactions energy: -170.572 where: short stacking energy: -67.226 Base-Backbone interact. energy: -0.002 local terms energy: -91.054202 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -22.734 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -93.703211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.703211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.703211 (E_RNA) where: Base-Base interactions energy: -36.388 where: short stacking energy: -36.388 Base-Backbone interact. energy: -0.015 local terms energy: -57.299695 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.689 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -92.170245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.170245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.170245 (E_RNA) where: Base-Base interactions energy: -39.072 where: short stacking energy: -24.126 Base-Backbone interact. energy: 1.449 local terms energy: -54.548094 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -8.551 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -81.405515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.405515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.405515 (E_RNA) where: Base-Base interactions energy: -26.082 where: short stacking energy: -26.136 Base-Backbone interact. energy: -0.008 local terms energy: -55.315206 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -1.882 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: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -286.503538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.503538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.503538 (E_RNA) where: Base-Base interactions energy: -190.596 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.588 local terms energy: -95.319364 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -25.418 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -282.411911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.411911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.411911 (E_RNA) where: Base-Base interactions energy: -197.638 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.000 local terms energy: -84.773168 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -21.489 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -278.058329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.058329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.058329 (E_RNA) where: Base-Base interactions energy: -192.282 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.018 local terms energy: -85.757666 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -24.686 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -271.802335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.802335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.802335 (E_RNA) where: Base-Base interactions energy: -187.320 where: short stacking energy: -72.005 Base-Backbone interact. energy: -0.001 local terms energy: -84.482200 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -23.005 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: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -246.054382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.054382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.054382 (E_RNA) where: Base-Base interactions energy: -168.876 where: short stacking energy: -68.778 Base-Backbone interact. energy: 0.175 local terms energy: -77.353234 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -20.634 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -254.541190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.541190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.541190 (E_RNA) where: Base-Base interactions energy: -167.570 where: short stacking energy: -74.380 Base-Backbone interact. energy: -0.837 local terms energy: -86.134221 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -26.120 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: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -239.308122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.308122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.308122 (E_RNA) where: Base-Base interactions energy: -166.200 where: short stacking energy: -69.405 Base-Backbone interact. energy: -0.042 local terms energy: -73.065574 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -17.498 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: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -76.863624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.863624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.863624 (E_RNA) where: Base-Base interactions energy: -24.531 where: short stacking energy: -22.794 Base-Backbone interact. energy: -0.265 local terms energy: -52.067825 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: 0.349 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -77.476126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.476126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.476126 (E_RNA) where: Base-Base interactions energy: -19.642 where: short stacking energy: -19.590 Base-Backbone interact. energy: -0.341 local terms energy: -57.493102 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: 1.343 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: 167 Temperature: 1.350000 Total energy: -75.557242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.557242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.557242 (E_RNA) where: Base-Base interactions energy: -31.760 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.178 local terms energy: -43.619760 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -1.489 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -283.782968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.782968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.782968 (E_RNA) where: Base-Base interactions energy: -195.517 where: short stacking energy: -76.945 Base-Backbone interact. energy: -0.263 local terms energy: -88.002853 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -26.416 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: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -279.453958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.453958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.453958 (E_RNA) where: Base-Base interactions energy: -193.535 where: short stacking energy: -82.520 Base-Backbone interact. energy: -0.004 local terms energy: -85.915373 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -24.967 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -276.355124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.355124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.355124 (E_RNA) where: Base-Base interactions energy: -194.382 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.007 local terms energy: -81.966643 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -24.153 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: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -263.433587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.433587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.433587 (E_RNA) where: Base-Base interactions energy: -183.708 where: short stacking energy: -69.563 Base-Backbone interact. energy: -0.579 local terms energy: -79.146562 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.979 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: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -256.228886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.228886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.228886 (E_RNA) where: Base-Base interactions energy: -168.843 where: short stacking energy: -68.469 Base-Backbone interact. energy: -0.010 local terms energy: -87.375078 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -21.613 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: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -245.617547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.617547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.617547 (E_RNA) where: Base-Base interactions energy: -162.600 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.015 local terms energy: -83.002680 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -21.584 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: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -242.840541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.840541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.840541 (E_RNA) where: Base-Base interactions energy: -161.181 where: short stacking energy: -64.603 Base-Backbone interact. energy: 2.601 local terms energy: -84.261050 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -20.374 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -91.649756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.649756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.649756 (E_RNA) where: Base-Base interactions energy: -32.977 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.152 local terms energy: -58.521006 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -9.613 flat angles P-C4'-P energy: -8.927 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -78.945000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.945000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.945000 (E_RNA) where: Base-Base interactions energy: -28.128 where: short stacking energy: -25.006 Base-Backbone interact. energy: -0.494 local terms energy: -50.323091 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: 0.358 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -83.782204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.782204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.782204 (E_RNA) where: Base-Base interactions energy: -34.898 where: short stacking energy: -16.475 Base-Backbone interact. energy: 1.209 local terms energy: -50.093091 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -8.261 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -285.173164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.173164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.173164 (E_RNA) where: Base-Base interactions energy: -196.542 where: short stacking energy: -80.131 Base-Backbone interact. energy: -0.157 local terms energy: -88.474345 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -25.464 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: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -273.496352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.496352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.496352 (E_RNA) where: Base-Base interactions energy: -184.060 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.091 local terms energy: -89.344787 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -23.876 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -275.939913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.939913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.939913 (E_RNA) where: Base-Base interactions energy: -188.713 where: short stacking energy: -75.110 Base-Backbone interact. energy: -0.007 local terms energy: -87.220060 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -12.187 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: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -265.665831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.665831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.665831 (E_RNA) where: Base-Base interactions energy: -184.347 where: short stacking energy: -73.361 Base-Backbone interact. energy: 0.710 local terms energy: -82.028448 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -23.073 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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -265.253066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.253066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.253066 (E_RNA) where: Base-Base interactions energy: -185.858 where: short stacking energy: -77.096 Base-Backbone interact. energy: 0.278 local terms energy: -79.673441 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -14.266 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: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -246.107661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.107661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.107661 (E_RNA) where: Base-Base interactions energy: -169.715 where: short stacking energy: -70.430 Base-Backbone interact. energy: -0.075 local terms energy: -76.317760 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -22.351 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -254.098640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.098640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.098640 (E_RNA) where: Base-Base interactions energy: -174.698 where: short stacking energy: -71.029 Base-Backbone interact. energy: -0.039 local terms energy: -79.361711 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -19.519 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -97.581538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.581538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.581538 (E_RNA) where: Base-Base interactions energy: -43.888 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.303 local terms energy: -53.389724 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: 0.810 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: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -93.866268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.866268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.866268 (E_RNA) where: Base-Base interactions energy: -39.661 where: short stacking energy: -30.369 Base-Backbone interact. energy: 0.783 local terms energy: -54.988635 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -92.992360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.992360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.992360 (E_RNA) where: Base-Base interactions energy: -36.216 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.185 local terms energy: -56.591353 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -0.632 tors. eta vs tors. theta energy: -3.360 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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -282.230561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.230561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.230561 (E_RNA) where: Base-Base interactions energy: -192.443 where: short stacking energy: -80.082 Base-Backbone interact. energy: -0.127 local terms energy: -89.660718 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -278.995547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.995547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.995547 (E_RNA) where: Base-Base interactions energy: -190.160 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.002 local terms energy: -88.834170 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -25.329 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: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -256.458373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.458373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.458373 (E_RNA) where: Base-Base interactions energy: -170.269 where: short stacking energy: -72.449 Base-Backbone interact. energy: -0.196 local terms energy: -85.993181 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -11.345 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -261.412717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.412717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.412717 (E_RNA) where: Base-Base interactions energy: -186.055 where: short stacking energy: -75.244 Base-Backbone interact. energy: -0.531 local terms energy: -74.826902 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -23.928 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -250.843444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.843444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.843444 (E_RNA) where: Base-Base interactions energy: -171.366 where: short stacking energy: -70.123 Base-Backbone interact. energy: -0.002 local terms energy: -79.475050 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -21.735 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: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -252.496750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.496750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.496750 (E_RNA) where: Base-Base interactions energy: -164.836 where: short stacking energy: -69.841 Base-Backbone interact. energy: -0.000 local terms energy: -87.660730 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -21.888 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -260.082106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.082106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.082106 (E_RNA) where: Base-Base interactions energy: -176.033 where: short stacking energy: -78.584 Base-Backbone interact. energy: 0.092 local terms energy: -84.141255 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -23.167 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -105.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.422125 (E_RNA) where: Base-Base interactions energy: -48.138 where: short stacking energy: -27.866 Base-Backbone interact. energy: -0.207 local terms energy: -57.077310 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -8.925 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -85.898365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.898365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.898365 (E_RNA) where: Base-Base interactions energy: -29.955 where: short stacking energy: -14.137 Base-Backbone interact. energy: -0.110 local terms energy: -55.833127 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -0.615 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -87.358735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.358735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.358735 (E_RNA) where: Base-Base interactions energy: -42.308 where: short stacking energy: -36.108 Base-Backbone interact. energy: -0.245 local terms energy: -44.806011 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -3.128 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: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -286.174819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.174819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.174819 (E_RNA) where: Base-Base interactions energy: -198.268 where: short stacking energy: -83.911 Base-Backbone interact. energy: -0.007 local terms energy: -87.899805 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -26.754 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: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -284.323768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.323768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.323768 (E_RNA) where: Base-Base interactions energy: -192.822 where: short stacking energy: -78.585 Base-Backbone interact. energy: -0.535 local terms energy: -90.967479 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -24.243 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: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -273.893266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.893266 (E_RNA) where: Base-Base interactions energy: -191.264 where: short stacking energy: -81.366 Base-Backbone interact. energy: -0.099 local terms energy: -82.529856 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -256.944255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.944255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.944255 (E_RNA) where: Base-Base interactions energy: -174.039 where: short stacking energy: -68.805 Base-Backbone interact. energy: -0.047 local terms energy: -82.859033 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -20.767 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -258.736418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.736418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.736418 (E_RNA) where: Base-Base interactions energy: -180.482 where: short stacking energy: -69.447 Base-Backbone interact. energy: -0.179 local terms energy: -78.075127 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -10.206 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: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -256.434178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.434178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.434178 (E_RNA) where: Base-Base interactions energy: -172.937 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.075 local terms energy: -83.421505 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -13.902 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -248.287122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.287122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.287122 (E_RNA) where: Base-Base interactions energy: -170.185 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.006 local terms energy: -78.096515 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -23.681 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -96.437777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.437777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.437777 (E_RNA) where: Base-Base interactions energy: -43.061 where: short stacking energy: -33.492 Base-Backbone interact. energy: -0.137 local terms energy: -53.240022 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -10.260 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -81.251395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.251395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.251395 (E_RNA) where: Base-Base interactions energy: -20.157 where: short stacking energy: -19.239 Base-Backbone interact. energy: -0.045 local terms energy: -61.049718 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -1.672 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: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -80.266406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.266406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.266406 (E_RNA) where: Base-Base interactions energy: -25.209 where: short stacking energy: -20.572 Base-Backbone interact. energy: -0.692 local terms energy: -54.365612 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: 5.746 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: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -284.182505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.182505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.182505 (E_RNA) where: Base-Base interactions energy: -196.031 where: short stacking energy: -77.559 Base-Backbone interact. energy: -0.283 local terms energy: -87.868219 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -8.427 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -285.493633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.493633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.493633 (E_RNA) where: Base-Base interactions energy: -199.586 where: short stacking energy: -80.933 Base-Backbone interact. energy: 1.715 local terms energy: -87.622677 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -23.662 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -254.199628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.199628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.199628 (E_RNA) where: Base-Base interactions energy: -172.648 where: short stacking energy: -72.777 Base-Backbone interact. energy: 0.912 local terms energy: -82.463305 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -19.432 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -271.645802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.645802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.645802 (E_RNA) where: Base-Base interactions energy: -189.328 where: short stacking energy: -72.013 Base-Backbone interact. energy: 0.113 local terms energy: -82.430653 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -21.873 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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -261.182782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.182782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.182782 (E_RNA) where: Base-Base interactions energy: -186.978 where: short stacking energy: -70.735 Base-Backbone interact. energy: -0.177 local terms energy: -74.027345 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -3.557 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -250.736661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.736661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.736661 (E_RNA) where: Base-Base interactions energy: -169.494 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.027 local terms energy: -81.215260 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -12.511 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: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -252.082359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.082359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.082359 (E_RNA) where: Base-Base interactions energy: -175.694 where: short stacking energy: -70.926 Base-Backbone interact. energy: -1.074 local terms energy: -75.314026 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -20.614 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -96.375646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.375646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.375646 (E_RNA) where: Base-Base interactions energy: -33.018 where: short stacking energy: -33.018 Base-Backbone interact. energy: 0.315 local terms energy: -63.672803 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -7.429 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: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -85.859485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.859485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.859485 (E_RNA) where: Base-Base interactions energy: -41.890 where: short stacking energy: -15.771 Base-Backbone interact. energy: -1.118 local terms energy: -42.851938 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -6.757 flat angles P-C4'-P energy: -6.740 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -84.833157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.833157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.833157 (E_RNA) where: Base-Base interactions energy: -33.120 where: short stacking energy: -25.952 Base-Backbone interact. energy: -0.357 local terms energy: -51.356124 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -7.218 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: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -281.676814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.676814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.676814 (E_RNA) where: Base-Base interactions energy: -191.829 where: short stacking energy: -83.181 Base-Backbone interact. energy: -0.101 local terms energy: -89.746260 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -25.466 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -275.678715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.678715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.678715 (E_RNA) where: Base-Base interactions energy: -186.845 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.468 local terms energy: -88.365078 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -12.852 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -269.218178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.218178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.218178 (E_RNA) where: Base-Base interactions energy: -180.099 where: short stacking energy: -73.177 Base-Backbone interact. energy: 0.508 local terms energy: -89.627869 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -22.596 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: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -249.208007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.208007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.208007 (E_RNA) where: Base-Base interactions energy: -171.503 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.669 local terms energy: -77.036324 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -5.385 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: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -244.692462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.692462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.692462 (E_RNA) where: Base-Base interactions energy: -168.674 where: short stacking energy: -70.048 Base-Backbone interact. energy: -0.001 local terms energy: -76.017124 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -17.640 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: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -239.881094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.881094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.881094 (E_RNA) where: Base-Base interactions energy: -168.457 where: short stacking energy: -65.861 Base-Backbone interact. energy: 0.148 local terms energy: -71.571991 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -18.585 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: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -226.542799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.542799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.542799 (E_RNA) where: Base-Base interactions energy: -155.813 where: short stacking energy: -66.418 Base-Backbone interact. energy: 0.677 local terms energy: -71.407498 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -14.316 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: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -99.668094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.668094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.668094 (E_RNA) where: Base-Base interactions energy: -38.744 where: short stacking energy: -29.408 Base-Backbone interact. energy: -0.160 local terms energy: -60.764400 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: 0.798 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -94.789670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.789670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.789670 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -24.182 Base-Backbone interact. energy: 2.277 local terms energy: -57.596557 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -3.036 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -83.799164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.799164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.799164 (E_RNA) where: Base-Base interactions energy: -24.018 where: short stacking energy: -14.032 Base-Backbone interact. energy: -0.125 local terms energy: -59.656568 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -1.638 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -280.025015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.025015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.025015 (E_RNA) where: Base-Base interactions energy: -186.505 where: short stacking energy: -73.127 Base-Backbone interact. energy: -0.009 local terms energy: -93.510780 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -25.022 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -281.873287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.873287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.873287 (E_RNA) where: Base-Base interactions energy: -193.461 where: short stacking energy: -75.602 Base-Backbone interact. energy: -0.024 local terms energy: -88.388544 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -24.069 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -279.668545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.668545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.668545 (E_RNA) where: Base-Base interactions energy: -192.119 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.237 local terms energy: -87.312514 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -26.275 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -255.700674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.700674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.700674 (E_RNA) where: Base-Base interactions energy: -176.272 where: short stacking energy: -72.146 Base-Backbone interact. energy: -0.471 local terms energy: -78.957202 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -17.038 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: 174 Temperature: 1.100000 Total energy: -243.372399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.372399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.372399 (E_RNA) where: Base-Base interactions energy: -162.529 where: short stacking energy: -62.757 Base-Backbone interact. energy: -0.709 local terms energy: -80.135198 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -245.122446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.122446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.122446 (E_RNA) where: Base-Base interactions energy: -174.107 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.031 local terms energy: -70.984636 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -17.350 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: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -203.885713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.885713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.885713 (E_RNA) where: Base-Base interactions energy: -134.332 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.104 local terms energy: -69.450124 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -12.755 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -96.044507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.044507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.044507 (E_RNA) where: Base-Base interactions energy: -39.988 where: short stacking energy: -25.213 Base-Backbone interact. energy: 0.693 local terms energy: -56.749890 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -6.958 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: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -83.753909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.753909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.753909 (E_RNA) where: Base-Base interactions energy: -28.415 where: short stacking energy: -28.415 Base-Backbone interact. energy: -0.222 local terms energy: -55.117315 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -0.876 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -89.512581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.512581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.512581 (E_RNA) where: Base-Base interactions energy: -35.006 where: short stacking energy: -30.433 Base-Backbone interact. energy: -0.581 local terms energy: -53.924997 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -2.274 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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -277.291403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.291403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.291403 (E_RNA) where: Base-Base interactions energy: -192.392 where: short stacking energy: -83.430 Base-Backbone interact. energy: 1.990 local terms energy: -86.889397 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -11.433 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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -277.037481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.037481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.037481 (E_RNA) where: Base-Base interactions energy: -187.684 where: short stacking energy: -72.463 Base-Backbone interact. energy: -0.785 local terms energy: -88.568082 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -24.234 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -266.969040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.969040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.969040 (E_RNA) where: Base-Base interactions energy: -181.705 where: short stacking energy: -69.278 Base-Backbone interact. energy: -0.425 local terms energy: -84.839060 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -13.645 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -254.618891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.618891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.618891 (E_RNA) where: Base-Base interactions energy: -176.533 where: short stacking energy: -75.176 Base-Backbone interact. energy: -0.112 local terms energy: -77.974382 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -19.913 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -266.438228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.438228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.438228 (E_RNA) where: Base-Base interactions energy: -183.078 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.124 local terms energy: -83.235978 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -11.066 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: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -256.453565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.453565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.453565 (E_RNA) where: Base-Base interactions energy: -178.373 where: short stacking energy: -71.648 Base-Backbone interact. energy: -0.158 local terms energy: -77.923069 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -14.210 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: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -198.857333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.857333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.857333 (E_RNA) where: Base-Base interactions energy: -130.311 where: short stacking energy: -56.939 Base-Backbone interact. energy: -0.005 local terms energy: -68.541214 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -9.537 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -100.217369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.217369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.217369 (E_RNA) where: Base-Base interactions energy: -28.898 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.140 local terms energy: -71.178751 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -6.443 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -102.853183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.853183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.853183 (E_RNA) where: Base-Base interactions energy: -43.344 where: short stacking energy: -44.208 Base-Backbone interact. energy: -0.339 local terms energy: -59.170698 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -2.070 tors. eta vs tors. theta energy: -13.893 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -85.002614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.002614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.002614 (E_RNA) where: Base-Base interactions energy: -47.956 where: short stacking energy: -12.219 Base-Backbone interact. energy: -1.084 local terms energy: -35.962993 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -3.596 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: 5.109 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -282.478184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.478184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.478184 (E_RNA) where: Base-Base interactions energy: -196.068 where: short stacking energy: -82.901 Base-Backbone interact. energy: -0.120 local terms energy: -86.290148 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -26.299 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -265.021633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.021633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.021633 (E_RNA) where: Base-Base interactions energy: -187.676 where: short stacking energy: -83.873 Base-Backbone interact. energy: 0.764 local terms energy: -78.109786 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -258.621829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.621829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.621829 (E_RNA) where: Base-Base interactions energy: -175.401 where: short stacking energy: -67.007 Base-Backbone interact. energy: -0.576 local terms energy: -82.644761 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -254.322081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.322081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.322081 (E_RNA) where: Base-Base interactions energy: -177.457 where: short stacking energy: -73.543 Base-Backbone interact. energy: -0.002 local terms energy: -76.863365 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -22.443 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -249.206901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.206901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.206901 (E_RNA) where: Base-Base interactions energy: -169.872 where: short stacking energy: -69.404 Base-Backbone interact. energy: -0.084 local terms energy: -79.250516 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -22.684 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -253.297566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.297566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.297566 (E_RNA) where: Base-Base interactions energy: -180.345 where: short stacking energy: -70.293 Base-Backbone interact. energy: 0.492 local terms energy: -73.444698 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -22.394 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -195.812181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.812181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.812181 (E_RNA) where: Base-Base interactions energy: -132.586 where: short stacking energy: -58.045 Base-Backbone interact. energy: -0.004 local terms energy: -63.221743 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -16.089 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -98.628013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.628013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.628013 (E_RNA) where: Base-Base interactions energy: -34.558 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.389 local terms energy: -63.680575 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -5.198 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: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -93.690550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.690550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.690550 (E_RNA) where: Base-Base interactions energy: -40.428 where: short stacking energy: -23.554 Base-Backbone interact. energy: -0.265 local terms energy: -52.997299 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -10.827 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -81.939853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.939853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.939853 (E_RNA) where: Base-Base interactions energy: -29.324 where: short stacking energy: -27.722 Base-Backbone interact. energy: -0.175 local terms energy: -52.440472 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -6.255 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -1.560 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -282.749386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.749386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.749386 (E_RNA) where: Base-Base interactions energy: -194.744 where: short stacking energy: -78.056 Base-Backbone interact. energy: -0.213 local terms energy: -87.793088 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -14.129 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -272.700608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.700608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.700608 (E_RNA) where: Base-Base interactions energy: -182.257 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.002 local terms energy: -90.442386 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -269.005741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.005741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.005741 (E_RNA) where: Base-Base interactions energy: -184.117 where: short stacking energy: -77.623 Base-Backbone interact. energy: -0.416 local terms energy: -84.472705 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -24.476 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -260.474478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.474478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.474478 (E_RNA) where: Base-Base interactions energy: -177.479 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.349 local terms energy: -82.646211 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -22.637 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -252.055080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.055080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.055080 (E_RNA) where: Base-Base interactions energy: -171.379 where: short stacking energy: -64.818 Base-Backbone interact. energy: -0.088 local terms energy: -80.588435 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -15.434 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -209.426270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.426270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.426270 (E_RNA) where: Base-Base interactions energy: -144.208 where: short stacking energy: -50.877 Base-Backbone interact. energy: -0.263 local terms energy: -64.954435 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -7.493 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: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -230.043101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.043101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.043101 (E_RNA) where: Base-Base interactions energy: -161.750 where: short stacking energy: -71.283 Base-Backbone interact. energy: -0.020 local terms energy: -68.272490 where: bonds (distance) C4'-P energy: -9.024 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -18.343 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -88.679179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.679179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.679179 (E_RNA) where: Base-Base interactions energy: -33.893 where: short stacking energy: -27.911 Base-Backbone interact. energy: -0.107 local terms energy: -54.679002 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -7.007 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: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -112.373402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.373402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.373402 (E_RNA) where: Base-Base interactions energy: -53.185 where: short stacking energy: -40.270 Base-Backbone interact. energy: -0.230 local terms energy: -58.957572 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -8.211 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -85.123510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.123510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.123510 (E_RNA) where: Base-Base interactions energy: -33.525 where: short stacking energy: -30.643 Base-Backbone interact. energy: -0.123 local terms energy: -51.475668 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -4.480 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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -282.166351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.166351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.166351 (E_RNA) where: Base-Base interactions energy: -191.923 where: short stacking energy: -80.648 Base-Backbone interact. energy: -1.061 local terms energy: -89.182365 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -22.946 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -282.945223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.945223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.945223 (E_RNA) where: Base-Base interactions energy: -197.228 where: short stacking energy: -84.248 Base-Backbone interact. energy: -0.163 local terms energy: -85.554134 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -27.560 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: 178 Temperature: 1.000000 Total energy: -271.139037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.139037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.139037 (E_RNA) where: Base-Base interactions energy: -185.102 where: short stacking energy: -78.703 Base-Backbone interact. energy: -0.080 local terms energy: -85.956852 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -22.063 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -275.081315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.081315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.081315 (E_RNA) where: Base-Base interactions energy: -189.091 where: short stacking energy: -75.790 Base-Backbone interact. energy: -0.002 local terms energy: -85.989078 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -23.857 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -265.534544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.534544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.534544 (E_RNA) where: Base-Base interactions energy: -175.110 where: short stacking energy: -74.999 Base-Backbone interact. energy: -0.002 local terms energy: -90.422858 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -23.182 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -245.335132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.335132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.335132 (E_RNA) where: Base-Base interactions energy: -174.587 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.120 local terms energy: -70.628328 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -15.612 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: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -241.337434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.337434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.337434 (E_RNA) where: Base-Base interactions energy: -162.615 where: short stacking energy: -71.029 Base-Backbone interact. energy: 0.139 local terms energy: -78.861247 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -11.375 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: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -98.270981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.270981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.270981 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.022 local terms energy: -64.540178 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -8.381 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -96.724024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.724024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.724024 (E_RNA) where: Base-Base interactions energy: -39.075 where: short stacking energy: -32.362 Base-Backbone interact. energy: -0.211 local terms energy: -57.437531 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: 0.538 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -72.455686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.455686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.455686 (E_RNA) where: Base-Base interactions energy: -26.845 where: short stacking energy: -26.845 Base-Backbone interact. energy: -0.148 local terms energy: -45.461996 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: 1.929 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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -268.972356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.972356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.972356 (E_RNA) where: Base-Base interactions energy: -182.054 where: short stacking energy: -73.864 Base-Backbone interact. energy: -0.402 local terms energy: -86.516693 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -7.801 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: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -274.013375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.013375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.013375 (E_RNA) where: Base-Base interactions energy: -186.873 where: short stacking energy: -80.359 Base-Backbone interact. energy: -0.044 local terms energy: -87.095730 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -24.249 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: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -272.564132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.564132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.564132 (E_RNA) where: Base-Base interactions energy: -189.881 where: short stacking energy: -79.954 Base-Backbone interact. energy: -0.588 local terms energy: -82.095173 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -25.964 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -266.137500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.137500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.137500 (E_RNA) where: Base-Base interactions energy: -177.904 where: short stacking energy: -80.616 Base-Backbone interact. energy: -0.005 local terms energy: -88.227816 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -23.998 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -263.361211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.361211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.361211 (E_RNA) where: Base-Base interactions energy: -183.998 where: short stacking energy: -73.420 Base-Backbone interact. energy: -0.003 local terms energy: -79.360578 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -23.930 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: 179 Temperature: 1.150000 Total energy: -251.967700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.967700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.967700 (E_RNA) where: Base-Base interactions energy: -179.100 where: short stacking energy: -70.054 Base-Backbone interact. energy: 0.158 local terms energy: -73.025598 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -17.684 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -254.627846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.627846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.627846 (E_RNA) where: Base-Base interactions energy: -173.563 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.232 local terms energy: -80.832469 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -11.658 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: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -95.245381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.245381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.245381 (E_RNA) where: Base-Base interactions energy: -32.069 where: short stacking energy: -32.169 Base-Backbone interact. energy: -0.083 local terms energy: -63.093336 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -9.437 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -83.391997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.391997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.391997 (E_RNA) where: Base-Base interactions energy: -31.007 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.133 local terms energy: -52.251413 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -11.331 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -77.936608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.936608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.936608 (E_RNA) where: Base-Base interactions energy: -31.588 where: short stacking energy: -12.419 Base-Backbone interact. energy: -0.949 local terms energy: -45.399845 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: 5.821 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: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -284.643482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.643482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.643482 (E_RNA) where: Base-Base interactions energy: -190.923 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.204 local terms energy: -93.516515 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -260.403748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.403748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.403748 (E_RNA) where: Base-Base interactions energy: -175.540 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.044 local terms energy: -84.819813 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -13.463 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: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -259.257523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.257523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.257523 (E_RNA) where: Base-Base interactions energy: -173.025 where: short stacking energy: -65.245 Base-Backbone interact. energy: -0.852 local terms energy: -85.380381 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -20.038 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -261.390822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.390822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.390822 (E_RNA) where: Base-Base interactions energy: -183.931 where: short stacking energy: -66.558 Base-Backbone interact. energy: -0.394 local terms energy: -77.066012 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -261.589293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.589293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.589293 (E_RNA) where: Base-Base interactions energy: -179.341 where: short stacking energy: -68.069 Base-Backbone interact. energy: -1.162 local terms energy: -81.086431 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -22.055 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: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -253.985680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.985680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.985680 (E_RNA) where: Base-Base interactions energy: -169.557 where: short stacking energy: -69.639 Base-Backbone interact. energy: 0.913 local terms energy: -85.342166 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -23.458 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -223.487020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.487020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.487020 (E_RNA) where: Base-Base interactions energy: -151.411 where: short stacking energy: -57.556 Base-Backbone interact. energy: 1.061 local terms energy: -73.136500 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -16.803 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: 180 Temperature: 1.250000 Total energy: -90.856167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.856167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.856167 (E_RNA) where: Base-Base interactions energy: -31.152 where: short stacking energy: -26.491 Base-Backbone interact. energy: -0.230 local terms energy: -59.474212 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -3.852 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -88.357244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.357244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.357244 (E_RNA) where: Base-Base interactions energy: -25.208 where: short stacking energy: -24.696 Base-Backbone interact. energy: -1.936 local terms energy: -61.213614 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: 1.733 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: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -86.818885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.818885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.818885 (E_RNA) where: Base-Base interactions energy: -31.864 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.328 local terms energy: -54.626971 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -0.532 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: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -282.376881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.376881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.376881 (E_RNA) where: Base-Base interactions energy: -202.858 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.099 local terms energy: -79.420226 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -25.144 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: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -273.627555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.627555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.627555 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -75.406 Base-Backbone interact. energy: -0.004 local terms energy: -86.755037 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -26.392 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -266.286978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.286978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.286978 (E_RNA) where: Base-Base interactions energy: -193.314 where: short stacking energy: -84.106 Base-Backbone interact. energy: -0.005 local terms energy: -72.968658 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -7.783 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -22.949 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -273.311766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.311766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.311766 (E_RNA) where: Base-Base interactions energy: -185.102 where: short stacking energy: -78.216 Base-Backbone interact. energy: -2.133 local terms energy: -86.076575 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -24.640 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: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -250.785898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.785898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.785898 (E_RNA) where: Base-Base interactions energy: -178.730 where: short stacking energy: -66.214 Base-Backbone interact. energy: -0.108 local terms energy: -71.948053 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -4.261 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -240.023192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.023192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.023192 (E_RNA) where: Base-Base interactions energy: -159.424 where: short stacking energy: -61.505 Base-Backbone interact. energy: -0.267 local terms energy: -80.332845 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -21.047 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: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -239.107244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.107244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.107244 (E_RNA) where: Base-Base interactions energy: -159.355 where: short stacking energy: -68.046 Base-Backbone interact. energy: -0.032 local terms energy: -79.720062 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -20.905 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -96.134052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.134052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.134052 (E_RNA) where: Base-Base interactions energy: -32.790 where: short stacking energy: -25.663 Base-Backbone interact. energy: -0.312 local terms energy: -63.032179 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -0.072 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: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -96.757454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.757454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.757454 (E_RNA) where: Base-Base interactions energy: -33.127 where: short stacking energy: -33.127 Base-Backbone interact. energy: -0.110 local terms energy: -63.520054 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -4.899 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -81.549005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.549005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.549005 (E_RNA) where: Base-Base interactions energy: -27.003 where: short stacking energy: -18.985 Base-Backbone interact. energy: 0.005 local terms energy: -54.551553 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -0.867 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: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -284.530955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.530955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.530955 (E_RNA) where: Base-Base interactions energy: -195.274 where: short stacking energy: -83.871 Base-Backbone interact. energy: -0.002 local terms energy: -89.254262 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -15.110 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -278.340426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.340426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.340426 (E_RNA) where: Base-Base interactions energy: -188.376 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.090 local terms energy: -89.874528 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -24.981 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -269.860034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.860034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.860034 (E_RNA) where: Base-Base interactions energy: -187.907 where: short stacking energy: -79.013 Base-Backbone interact. energy: -0.086 local terms energy: -81.866456 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -22.843 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -259.839955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.839955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.839955 (E_RNA) where: Base-Base interactions energy: -170.719 where: short stacking energy: -63.684 Base-Backbone interact. energy: -0.053 local terms energy: -89.067250 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -25.465 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -257.030050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.030050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.030050 (E_RNA) where: Base-Base interactions energy: -178.661 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.231 local terms energy: -78.138830 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -19.282 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -251.726852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.726852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.726852 (E_RNA) where: Base-Base interactions energy: -171.716 where: short stacking energy: -64.898 Base-Backbone interact. energy: -0.262 local terms energy: -79.748561 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -18.409 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: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -251.505485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.505485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.505485 (E_RNA) where: Base-Base interactions energy: -175.270 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.023 local terms energy: -76.212880 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -21.837 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -96.179343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.179343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.179343 (E_RNA) where: Base-Base interactions energy: -37.345 where: short stacking energy: -23.260 Base-Backbone interact. energy: -0.569 local terms energy: -58.265512 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -12.319 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: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -94.102169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.102169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.102169 (E_RNA) where: Base-Base interactions energy: -38.417 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.043 local terms energy: -55.642422 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -2.350 tors. eta vs tors. theta energy: -6.476 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -83.771505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.771505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.771505 (E_RNA) where: Base-Base interactions energy: -30.392 where: short stacking energy: -27.993 Base-Backbone interact. energy: -0.142 local terms energy: -53.238087 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -10.307 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: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -279.085837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.085837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.085837 (E_RNA) where: Base-Base interactions energy: -191.727 where: short stacking energy: -81.078 Base-Backbone interact. energy: -0.270 local terms energy: -87.089214 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -25.343 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -278.443976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.443976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.443976 (E_RNA) where: Base-Base interactions energy: -190.008 where: short stacking energy: -79.599 Base-Backbone interact. energy: 1.225 local terms energy: -89.661693 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -22.692 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -262.112296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.112296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.112296 (E_RNA) where: Base-Base interactions energy: -177.367 where: short stacking energy: -69.767 Base-Backbone interact. energy: -0.027 local terms energy: -84.718167 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -23.788 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: 183 Temperature: 1.050000 Total energy: -266.946220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.946220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.946220 (E_RNA) where: Base-Base interactions energy: -182.589 where: short stacking energy: -68.082 Base-Backbone interact. energy: 0.475 local terms energy: -84.831793 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -23.317 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -274.492961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.492961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.492961 (E_RNA) where: Base-Base interactions energy: -185.634 where: short stacking energy: -75.026 Base-Backbone interact. energy: -0.001 local terms energy: -88.857111 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -26.482 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -240.964010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.964010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.964010 (E_RNA) where: Base-Base interactions energy: -164.378 where: short stacking energy: -66.376 Base-Backbone interact. energy: 0.482 local terms energy: -77.068173 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -11.601 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: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -239.844446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.844446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.844446 (E_RNA) where: Base-Base interactions energy: -166.389 where: short stacking energy: -74.866 Base-Backbone interact. energy: -0.120 local terms energy: -73.334784 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -8.405 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -82.551975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.551975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.551975 (E_RNA) where: Base-Base interactions energy: -32.359 where: short stacking energy: -17.619 Base-Backbone interact. energy: 2.753 local terms energy: -52.946795 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -3.288 tors. eta vs tors. theta energy: -1.376 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -90.255354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.255354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.255354 (E_RNA) where: Base-Base interactions energy: -30.552 where: short stacking energy: -30.552 Base-Backbone interact. energy: -0.429 local terms energy: -59.274134 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -0.133 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: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -94.595557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.595557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.595557 (E_RNA) where: Base-Base interactions energy: -35.633 where: short stacking energy: -35.124 Base-Backbone interact. energy: 1.187 local terms energy: -60.149638 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -4.323 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -276.848627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.848627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.848627 (E_RNA) where: Base-Base interactions energy: -191.635 where: short stacking energy: -79.692 Base-Backbone interact. energy: -0.007 local terms energy: -85.206970 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -11.859 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: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -283.499538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.499538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.499538 (E_RNA) where: Base-Base interactions energy: -193.933 where: short stacking energy: -84.609 Base-Backbone interact. energy: -0.508 local terms energy: -89.058422 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -23.392 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -267.400237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.400237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.400237 (E_RNA) where: Base-Base interactions energy: -176.508 where: short stacking energy: -73.200 Base-Backbone interact. energy: -0.002 local terms energy: -90.889432 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -25.269 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: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -262.835662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.835662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.835662 (E_RNA) where: Base-Base interactions energy: -181.746 where: short stacking energy: -75.278 Base-Backbone interact. energy: -0.558 local terms energy: -80.532213 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -22.523 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -267.792198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.792198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.792198 (E_RNA) where: Base-Base interactions energy: -182.390 where: short stacking energy: -72.884 Base-Backbone interact. energy: -0.313 local terms energy: -85.088677 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -23.717 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: 184 Temperature: 1.150000 Total energy: -250.215686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.215686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.215686 (E_RNA) where: Base-Base interactions energy: -168.291 where: short stacking energy: -63.627 Base-Backbone interact. energy: -0.504 local terms energy: -81.420283 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -13.940 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -245.042151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.042151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.042151 (E_RNA) where: Base-Base interactions energy: -167.458 where: short stacking energy: -73.313 Base-Backbone interact. energy: -0.004 local terms energy: -77.580711 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -14.338 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: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -112.657852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.657852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.657852 (E_RNA) where: Base-Base interactions energy: -48.090 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.141 local terms energy: -64.426755 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -5.859 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -104.545171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.545171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.545171 (E_RNA) where: Base-Base interactions energy: -51.779 where: short stacking energy: -34.413 Base-Backbone interact. energy: 1.253 local terms energy: -54.019337 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -4.895 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -80.703484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.703484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.703484 (E_RNA) where: Base-Base interactions energy: -33.471 where: short stacking energy: -33.471 Base-Backbone interact. energy: -0.105 local terms energy: -47.127264 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -9.930 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -288.420756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.420756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.420756 (E_RNA) where: Base-Base interactions energy: -198.988 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.361 local terms energy: -89.072346 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -25.579 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -275.668474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.668474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.668474 (E_RNA) where: Base-Base interactions energy: -191.832 where: short stacking energy: -81.960 Base-Backbone interact. energy: -0.002 local terms energy: -83.834696 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -23.671 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -271.225721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.225721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.225721 (E_RNA) where: Base-Base interactions energy: -187.634 where: short stacking energy: -77.250 Base-Backbone interact. energy: -0.599 local terms energy: -82.993555 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -22.982 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: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -262.032470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.032470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.032470 (E_RNA) where: Base-Base interactions energy: -183.084 where: short stacking energy: -73.232 Base-Backbone interact. energy: -0.422 local terms energy: -78.526883 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -25.281 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: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -253.138021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.138021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.138021 (E_RNA) where: Base-Base interactions energy: -179.187 where: short stacking energy: -62.838 Base-Backbone interact. energy: -0.217 local terms energy: -73.733504 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -18.260 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: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -236.015034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.015034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.015034 (E_RNA) where: Base-Base interactions energy: -160.325 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.771 local terms energy: -74.918372 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -18.981 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: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -242.149987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.149987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.149987 (E_RNA) where: Base-Base interactions energy: -165.383 where: short stacking energy: -76.288 Base-Backbone interact. energy: -1.302 local terms energy: -75.464964 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -12.955 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: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -94.221778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.221778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.221778 (E_RNA) where: Base-Base interactions energy: -33.485 where: short stacking energy: -28.362 Base-Backbone interact. energy: 0.232 local terms energy: -60.969510 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -13.933 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -88.343133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.343133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.343133 (E_RNA) where: Base-Base interactions energy: -28.493 where: short stacking energy: -25.949 Base-Backbone interact. energy: 0.029 local terms energy: -59.878649 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -3.959 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: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -78.380438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.380438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.380438 (E_RNA) where: Base-Base interactions energy: -24.664 where: short stacking energy: -24.664 Base-Backbone interact. energy: -0.082 local terms energy: -53.634532 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -10.975 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -4.211 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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -290.854828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.854828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.854828 (E_RNA) where: Base-Base interactions energy: -194.558 where: short stacking energy: -83.407 Base-Backbone interact. energy: -0.002 local terms energy: -96.294672 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -25.876 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -286.530196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.530196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.530196 (E_RNA) where: Base-Base interactions energy: -193.612 where: short stacking energy: -75.920 Base-Backbone interact. energy: -0.711 local terms energy: -92.206620 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -23.948 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -262.256048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.256048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.256048 (E_RNA) where: Base-Base interactions energy: -182.914 where: short stacking energy: -76.784 Base-Backbone interact. energy: -0.079 local terms energy: -79.263287 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -22.666 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -264.380970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.380970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.380970 (E_RNA) where: Base-Base interactions energy: -184.287 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.008 local terms energy: -80.085981 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -9.281 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: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -235.837243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.837243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.837243 (E_RNA) where: Base-Base interactions energy: -152.774 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.158 local terms energy: -82.905384 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -19.655 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -237.759942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.759942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.759942 (E_RNA) where: Base-Base interactions energy: -169.083 where: short stacking energy: -64.317 Base-Backbone interact. energy: 0.581 local terms energy: -69.257989 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -16.316 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: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -251.234825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.234825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.234825 (E_RNA) where: Base-Base interactions energy: -168.800 where: short stacking energy: -69.359 Base-Backbone interact. energy: -0.125 local terms energy: -82.309518 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -19.514 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -95.818183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.818183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.818183 (E_RNA) where: Base-Base interactions energy: -31.618 where: short stacking energy: -24.156 Base-Backbone interact. energy: -0.070 local terms energy: -64.130847 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -0.001 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -93.314885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.314885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.314885 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.013 local terms energy: -53.171108 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -8.762 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -5.513 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: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -88.548195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.548195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.548195 (E_RNA) where: Base-Base interactions energy: -31.586 where: short stacking energy: -23.425 Base-Backbone interact. energy: 0.562 local terms energy: -57.523880 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -2.441 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -285.282831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.282831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.282831 (E_RNA) where: Base-Base interactions energy: -193.497 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.004 local terms energy: -91.781577 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -24.164 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: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -275.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.096864 (E_RNA) where: Base-Base interactions energy: -192.646 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.005 local terms energy: -82.445888 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -23.956 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: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -280.827954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.827954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.827954 (E_RNA) where: Base-Base interactions energy: -194.703 where: short stacking energy: -80.121 Base-Backbone interact. energy: -0.004 local terms energy: -86.120756 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -25.850 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -268.295405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.295405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.295405 (E_RNA) where: Base-Base interactions energy: -183.212 where: short stacking energy: -75.661 Base-Backbone interact. energy: -1.056 local terms energy: -84.027313 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -25.757 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: 187 Temperature: 1.100000 Total energy: -236.567094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.567094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.567094 (E_RNA) where: Base-Base interactions energy: -158.857 where: short stacking energy: -69.476 Base-Backbone interact. energy: -0.137 local terms energy: -77.573880 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -20.437 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -242.651271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.651271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.651271 (E_RNA) where: Base-Base interactions energy: -166.681 where: short stacking energy: -69.713 Base-Backbone interact. energy: 0.328 local terms energy: -76.298452 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -20.533 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -223.470054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.470054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.470054 (E_RNA) where: Base-Base interactions energy: -155.371 where: short stacking energy: -59.668 Base-Backbone interact. energy: -0.141 local terms energy: -67.957609 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -12.818 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -90.679360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.679360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.679360 (E_RNA) where: Base-Base interactions energy: -39.664 where: short stacking energy: -27.314 Base-Backbone interact. energy: -1.135 local terms energy: -49.880890 where: bonds (distance) C4'-P energy: -6.526 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -6.930 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: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -100.534094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.534094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.534094 (E_RNA) where: Base-Base interactions energy: -42.848 where: short stacking energy: -42.848 Base-Backbone interact. energy: -0.026 local terms energy: -57.660769 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -2.408 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -73.416284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.416284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.416284 (E_RNA) where: Base-Base interactions energy: -19.317 where: short stacking energy: -18.771 Base-Backbone interact. energy: -0.242 local terms energy: -53.857171 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: 5.721 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: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -284.906546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.906546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.906546 (E_RNA) where: Base-Base interactions energy: -199.005 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.010 local terms energy: -85.891760 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -24.623 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: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -276.594611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.594611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.594611 (E_RNA) where: Base-Base interactions energy: -187.409 where: short stacking energy: -78.374 Base-Backbone interact. energy: -0.217 local terms energy: -88.968095 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -280.870517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.870517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.870517 (E_RNA) where: Base-Base interactions energy: -195.764 where: short stacking energy: -78.940 Base-Backbone interact. energy: -0.010 local terms energy: -85.096461 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -23.056 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: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -272.761132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.761132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.761132 (E_RNA) where: Base-Base interactions energy: -186.361 where: short stacking energy: -78.299 Base-Backbone interact. energy: -0.373 local terms energy: -86.027969 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -24.412 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -277.335875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.335875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.335875 (E_RNA) where: Base-Base interactions energy: -196.382 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.002 local terms energy: -80.952055 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -23.413 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -243.005645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.005645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.005645 (E_RNA) where: Base-Base interactions energy: -168.384 where: short stacking energy: -70.850 Base-Backbone interact. energy: -0.146 local terms energy: -74.475724 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -21.798 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: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -211.513894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.513894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.513894 (E_RNA) where: Base-Base interactions energy: -142.860 where: short stacking energy: -63.563 Base-Backbone interact. energy: 2.256 local terms energy: -70.909680 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -16.642 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -95.337358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.337358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.337358 (E_RNA) where: Base-Base interactions energy: -35.820 where: short stacking energy: -35.820 Base-Backbone interact. energy: -0.261 local terms energy: -59.256328 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -2.304 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -96.160092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.160092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.160092 (E_RNA) where: Base-Base interactions energy: -41.991 where: short stacking energy: -22.897 Base-Backbone interact. energy: -0.252 local terms energy: -53.917750 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -5.070 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -88.216441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.216441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.216441 (E_RNA) where: Base-Base interactions energy: -28.500 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.392 local terms energy: -59.324015 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -0.401 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: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -282.034353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.034353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.034353 (E_RNA) where: Base-Base interactions energy: -197.817 where: short stacking energy: -84.198 Base-Backbone interact. energy: -0.001 local terms energy: -84.216576 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -22.734 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -279.078520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.078520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.078520 (E_RNA) where: Base-Base interactions energy: -193.397 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.009 local terms energy: -85.672206 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -24.588 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -280.798595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.798595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.798595 (E_RNA) where: Base-Base interactions energy: -195.284 where: short stacking energy: -78.376 Base-Backbone interact. energy: -0.001 local terms energy: -85.513927 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -25.236 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -260.549103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.549103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.549103 (E_RNA) where: Base-Base interactions energy: -181.734 where: short stacking energy: -73.046 Base-Backbone interact. energy: -0.108 local terms energy: -78.707892 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.279 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -254.117104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.117104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.117104 (E_RNA) where: Base-Base interactions energy: -173.390 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.820 local terms energy: -79.906941 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -10.548 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: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -245.134459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.134459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.134459 (E_RNA) where: Base-Base interactions energy: -176.059 where: short stacking energy: -76.989 Base-Backbone interact. energy: -0.738 local terms energy: -68.336959 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -9.276 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -10.315 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: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -233.590575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.590575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.590575 (E_RNA) where: Base-Base interactions energy: -161.980 where: short stacking energy: -62.651 Base-Backbone interact. energy: 1.212 local terms energy: -72.822375 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -18.735 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: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -93.090888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.090888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.090888 (E_RNA) where: Base-Base interactions energy: -44.878 where: short stacking energy: -30.615 Base-Backbone interact. energy: 1.512 local terms energy: -49.724380 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -4.164 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -90.509505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.509505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.509505 (E_RNA) where: Base-Base interactions energy: -29.546 where: short stacking energy: -17.286 Base-Backbone interact. energy: 0.595 local terms energy: -61.557829 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -10.697 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: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -85.656798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.656798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.656798 (E_RNA) where: Base-Base interactions energy: -30.082 where: short stacking energy: -25.497 Base-Backbone interact. energy: 1.313 local terms energy: -56.887764 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: 0.511 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -281.208263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.208263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.208263 (E_RNA) where: Base-Base interactions energy: -188.422 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.249 local terms energy: -92.537197 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -26.108 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -268.530962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.530962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.530962 (E_RNA) where: Base-Base interactions energy: -187.445 where: short stacking energy: -81.402 Base-Backbone interact. energy: -0.022 local terms energy: -81.064326 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -22.802 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -273.962193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.962193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.962193 (E_RNA) where: Base-Base interactions energy: -188.297 where: short stacking energy: -75.114 Base-Backbone interact. energy: -0.283 local terms energy: -85.381873 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -26.928 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: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -263.079052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.079052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.079052 (E_RNA) where: Base-Base interactions energy: -185.879 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.092 local terms energy: -77.107502 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -6.111 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -245.456294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.456294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.456294 (E_RNA) where: Base-Base interactions energy: -167.724 where: short stacking energy: -72.940 Base-Backbone interact. energy: 0.081 local terms energy: -77.812660 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -21.802 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -241.117107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.117107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.117107 (E_RNA) where: Base-Base interactions energy: -168.175 where: short stacking energy: -71.480 Base-Backbone interact. energy: -0.037 local terms energy: -72.905215 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.059 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -252.546754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.546754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.546754 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -78.677 Base-Backbone interact. energy: -1.201 local terms energy: -84.181448 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -23.917 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -91.716532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.716532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.716532 (E_RNA) where: Base-Base interactions energy: -33.464 where: short stacking energy: -29.977 Base-Backbone interact. energy: 0.647 local terms energy: -58.899625 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -3.497 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -93.216286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.216286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.216286 (E_RNA) where: Base-Base interactions energy: -50.616 where: short stacking energy: -24.537 Base-Backbone interact. energy: -0.329 local terms energy: -42.271570 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -9.380 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: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -81.690656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.690656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.690656 (E_RNA) where: Base-Base interactions energy: -32.833 where: short stacking energy: -32.269 Base-Backbone interact. energy: -0.151 local terms energy: -48.706659 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: 0.500 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: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -281.724088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.724088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.724088 (E_RNA) where: Base-Base interactions energy: -188.886 where: short stacking energy: -81.338 Base-Backbone interact. energy: -0.098 local terms energy: -92.739767 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -24.460 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -270.308514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.308514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.308514 (E_RNA) where: Base-Base interactions energy: -186.468 where: short stacking energy: -75.289 Base-Backbone interact. energy: 0.452 local terms energy: -84.292504 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -9.702 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -266.536350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.536350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.536350 (E_RNA) where: Base-Base interactions energy: -179.339 where: short stacking energy: -75.148 Base-Backbone interact. energy: -0.000 local terms energy: -87.196554 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -24.399 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -255.239643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.239643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.239643 (E_RNA) where: Base-Base interactions energy: -168.553 where: short stacking energy: -71.523 Base-Backbone interact. energy: -0.012 local terms energy: -86.673878 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -18.906 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -266.491888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.491888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.491888 (E_RNA) where: Base-Base interactions energy: -181.885 where: short stacking energy: -74.699 Base-Backbone interact. energy: -0.012 local terms energy: -84.594361 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -22.852 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -251.083454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.083454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.083454 (E_RNA) where: Base-Base interactions energy: -172.728 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.085 local terms energy: -78.270942 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -24.416 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: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -245.124148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.124148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.124148 (E_RNA) where: Base-Base interactions energy: -177.134 where: short stacking energy: -73.638 Base-Backbone interact. energy: -0.002 local terms energy: -67.988366 where: bonds (distance) C4'-P energy: -6.762 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -21.610 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: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -92.447079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.447079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.447079 (E_RNA) where: Base-Base interactions energy: -41.713 where: short stacking energy: -25.446 Base-Backbone interact. energy: -0.943 local terms energy: -49.790767 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -3.614 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -86.874959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.874959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.874959 (E_RNA) where: Base-Base interactions energy: -52.313 where: short stacking energy: -27.125 Base-Backbone interact. energy: -0.144 local terms energy: -34.417796 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -10.146 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: 1.239 tors. eta vs tors. theta energy: 0.276 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: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -79.942835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.942835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.942835 (E_RNA) where: Base-Base interactions energy: -31.323 where: short stacking energy: -20.024 Base-Backbone interact. energy: -0.354 local terms energy: -48.266130 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -9.114 flat angles P-C4'-P energy: -9.204 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: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -279.513413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.513413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.513413 (E_RNA) where: Base-Base interactions energy: -186.934 where: short stacking energy: -80.275 Base-Backbone interact. energy: -0.001 local terms energy: -92.578494 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -25.031 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -278.610127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.610127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.610127 (E_RNA) where: Base-Base interactions energy: -191.408 where: short stacking energy: -78.255 Base-Backbone interact. energy: 0.552 local terms energy: -87.754429 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -15.237 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -267.026701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.026701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.026701 (E_RNA) where: Base-Base interactions energy: -174.068 where: short stacking energy: -70.227 Base-Backbone interact. energy: -0.122 local terms energy: -92.837083 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -24.720 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -266.925322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.925322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.925322 (E_RNA) where: Base-Base interactions energy: -183.926 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.004 local terms energy: -82.995243 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -21.404 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -267.769125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.769125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.769125 (E_RNA) where: Base-Base interactions energy: -181.185 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.131 local terms energy: -86.452759 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -239.319905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.319905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.319905 (E_RNA) where: Base-Base interactions energy: -170.997 where: short stacking energy: -68.788 Base-Backbone interact. energy: 0.366 local terms energy: -68.688660 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -7.552 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: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -243.260404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.260404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.260404 (E_RNA) where: Base-Base interactions energy: -157.304 where: short stacking energy: -69.476 Base-Backbone interact. energy: -0.020 local terms energy: -85.936905 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -21.626 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: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -84.929883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.929883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.929883 (E_RNA) where: Base-Base interactions energy: -30.123 where: short stacking energy: -21.569 Base-Backbone interact. energy: -0.234 local terms energy: -54.572924 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: 0.018 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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -85.256860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.256860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.256860 (E_RNA) where: Base-Base interactions energy: -34.792 where: short stacking energy: -23.596 Base-Backbone interact. energy: 1.264 local terms energy: -51.728832 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -0.195 tors. eta vs tors. theta energy: -2.555 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: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -87.368302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.368302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.368302 (E_RNA) where: Base-Base interactions energy: -35.328 where: short stacking energy: -35.851 Base-Backbone interact. energy: -0.985 local terms energy: -51.054782 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -10.499 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -9.870 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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -282.186248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.186248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.186248 (E_RNA) where: Base-Base interactions energy: -195.420 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.111 local terms energy: -86.655232 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -24.726 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -275.132420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.132420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.132420 (E_RNA) where: Base-Base interactions energy: -191.092 where: short stacking energy: -76.399 Base-Backbone interact. energy: -0.013 local terms energy: -84.027029 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -23.821 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: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -268.277156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.277156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.277156 (E_RNA) where: Base-Base interactions energy: -184.022 where: short stacking energy: -72.700 Base-Backbone interact. energy: -0.181 local terms energy: -84.074274 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -20.382 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: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -276.182483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.182483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.182483 (E_RNA) where: Base-Base interactions energy: -192.961 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.060 local terms energy: -83.161454 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -10.970 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -24.261 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -252.310269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.310269 (E_RNA) where: Base-Base interactions energy: -170.259 where: short stacking energy: -64.375 Base-Backbone interact. energy: -0.195 local terms energy: -81.856529 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -25.425 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -264.501793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.501793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.501793 (E_RNA) where: Base-Base interactions energy: -185.524 where: short stacking energy: -76.893 Base-Backbone interact. energy: -0.072 local terms energy: -78.905362 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -246.623881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.623881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.623881 (E_RNA) where: Base-Base interactions energy: -168.169 where: short stacking energy: -72.305 Base-Backbone interact. energy: -0.088 local terms energy: -78.366813 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -22.462 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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -101.065647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.065647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.065647 (E_RNA) where: Base-Base interactions energy: -50.036 where: short stacking energy: -33.029 Base-Backbone interact. energy: -1.448 local terms energy: -49.581731 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -1.515 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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -85.761726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.761726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.761726 (E_RNA) where: Base-Base interactions energy: -29.260 where: short stacking energy: -25.079 Base-Backbone interact. energy: -0.043 local terms energy: -56.458381 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -2.754 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: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -90.159639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.159639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.159639 (E_RNA) where: Base-Base interactions energy: -30.689 where: short stacking energy: -20.808 Base-Backbone interact. energy: -0.032 local terms energy: -59.438708 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: 0.990 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: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -285.109901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.109901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.109901 (E_RNA) where: Base-Base interactions energy: -193.983 where: short stacking energy: -81.412 Base-Backbone interact. energy: 1.122 local terms energy: -92.248313 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -26.257 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: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -282.950485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.950485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.950485 (E_RNA) where: Base-Base interactions energy: -193.474 where: short stacking energy: -78.548 Base-Backbone interact. energy: -0.100 local terms energy: -89.376506 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -23.981 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: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -272.237409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.237409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.237409 (E_RNA) where: Base-Base interactions energy: -184.278 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.721 local terms energy: -87.238208 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -25.652 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -263.543603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.543603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.543603 (E_RNA) where: Base-Base interactions energy: -180.055 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.149 local terms energy: -83.339297 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -19.563 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: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -254.465857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.465857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.465857 (E_RNA) where: Base-Base interactions energy: -175.514 where: short stacking energy: -74.409 Base-Backbone interact. energy: -0.091 local terms energy: -78.860702 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -21.504 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -240.485921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.485921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.485921 (E_RNA) where: Base-Base interactions energy: -166.682 where: short stacking energy: -67.916 Base-Backbone interact. energy: 1.998 local terms energy: -75.801271 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -10.707 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: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -242.627018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.627018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.627018 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -66.321 Base-Backbone interact. energy: -0.578 local terms energy: -77.851557 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -19.320 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -101.667036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.667036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.667036 (E_RNA) where: Base-Base interactions energy: -36.955 where: short stacking energy: -27.933 Base-Backbone interact. energy: -1.068 local terms energy: -63.643871 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -10.330 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: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -89.773632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.773632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.773632 (E_RNA) where: Base-Base interactions energy: -35.603 where: short stacking energy: -27.623 Base-Backbone interact. energy: 1.478 local terms energy: -55.647870 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -0.577 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: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -92.607819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.607819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.607819 (E_RNA) where: Base-Base interactions energy: -42.939 where: short stacking energy: -22.523 Base-Backbone interact. energy: -1.428 local terms energy: -48.240560 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -2.109 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: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -284.939884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.939884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.939884 (E_RNA) where: Base-Base interactions energy: -194.009 where: short stacking energy: -82.799 Base-Backbone interact. energy: -0.002 local terms energy: -90.929416 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -260.618778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.618778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.618778 (E_RNA) where: Base-Base interactions energy: -167.442 where: short stacking energy: -74.203 Base-Backbone interact. energy: 0.177 local terms energy: -93.353681 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -17.033 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -268.980373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.980373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.980373 (E_RNA) where: Base-Base interactions energy: -191.500 where: short stacking energy: -82.801 Base-Backbone interact. energy: -0.389 local terms energy: -77.091408 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -22.108 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -259.399493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.399493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.399493 (E_RNA) where: Base-Base interactions energy: -177.481 where: short stacking energy: -71.062 Base-Backbone interact. energy: 1.017 local terms energy: -82.934951 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -20.538 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: 195 Temperature: 1.100000 Total energy: -260.991172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.991172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.991172 (E_RNA) where: Base-Base interactions energy: -177.186 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.595 local terms energy: -83.210177 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -23.477 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -245.485016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.485016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.485016 (E_RNA) where: Base-Base interactions energy: -161.821 where: short stacking energy: -72.555 Base-Backbone interact. energy: -0.790 local terms energy: -82.874289 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -18.914 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: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -239.190254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.190254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.190254 (E_RNA) where: Base-Base interactions energy: -165.692 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.004 local terms energy: -73.494415 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -20.042 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: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -93.330831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.330831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.330831 (E_RNA) where: Base-Base interactions energy: -37.946 where: short stacking energy: -37.088 Base-Backbone interact. energy: -0.151 local terms energy: -55.234107 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -6.682 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -91.388209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.388209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.388209 (E_RNA) where: Base-Base interactions energy: -40.712 where: short stacking energy: -15.105 Base-Backbone interact. energy: -0.552 local terms energy: -50.124024 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -5.029 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -75.281877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.281877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.281877 (E_RNA) where: Base-Base interactions energy: -25.094 where: short stacking energy: -20.793 Base-Backbone interact. energy: -0.174 local terms energy: -50.014707 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -4.185 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: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -279.124634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.124634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.124634 (E_RNA) where: Base-Base interactions energy: -195.891 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.105 local terms energy: -83.128674 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -23.785 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -277.905769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.905769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.905769 (E_RNA) where: Base-Base interactions energy: -200.349 where: short stacking energy: -82.333 Base-Backbone interact. energy: -0.004 local terms energy: -77.552800 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -25.762 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -270.225282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.225282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.225282 (E_RNA) where: Base-Base interactions energy: -191.491 where: short stacking energy: -76.843 Base-Backbone interact. energy: -0.015 local terms energy: -78.718757 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -20.763 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -268.649199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.649199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.649199 (E_RNA) where: Base-Base interactions energy: -181.518 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.002 local terms energy: -87.129492 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -23.187 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -257.277529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.277529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.277529 (E_RNA) where: Base-Base interactions energy: -178.596 where: short stacking energy: -70.961 Base-Backbone interact. energy: -0.009 local terms energy: -78.672667 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -21.842 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -242.709320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.709320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.709320 (E_RNA) where: Base-Base interactions energy: -169.789 where: short stacking energy: -65.304 Base-Backbone interact. energy: -0.028 local terms energy: -72.892035 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -17.962 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: 196 Temperature: 1.200000 Total energy: -244.677349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.677349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.677349 (E_RNA) where: Base-Base interactions energy: -168.020 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.007 local terms energy: -76.650990 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -10.956 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: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -91.190412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.190412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.190412 (E_RNA) where: Base-Base interactions energy: -26.793 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.128 local terms energy: -64.270134 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -3.868 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: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -88.023841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.023841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.023841 (E_RNA) where: Base-Base interactions energy: -42.800 where: short stacking energy: -30.519 Base-Backbone interact. energy: 0.836 local terms energy: -46.060073 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -8.739 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -1.578 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -80.635859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.635859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.635859 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -20.896 Base-Backbone interact. energy: -0.361 local terms energy: -48.774550 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -0.944 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -285.020603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.020603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.020603 (E_RNA) where: Base-Base interactions energy: -195.131 where: short stacking energy: -82.508 Base-Backbone interact. energy: -0.002 local terms energy: -89.887647 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -24.160 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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -279.896914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.896914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.896914 (E_RNA) where: Base-Base interactions energy: -192.119 where: short stacking energy: -77.206 Base-Backbone interact. energy: -0.000 local terms energy: -87.777268 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -25.041 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: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -260.137094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.137094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.137094 (E_RNA) where: Base-Base interactions energy: -176.906 where: short stacking energy: -71.739 Base-Backbone interact. energy: -0.010 local terms energy: -83.221152 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -16.547 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: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -252.722050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.722050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.722050 (E_RNA) where: Base-Base interactions energy: -178.821 where: short stacking energy: -73.753 Base-Backbone interact. energy: -0.444 local terms energy: -73.456275 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -19.598 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: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -264.158694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.158694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.158694 (E_RNA) where: Base-Base interactions energy: -188.531 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.162 local terms energy: -75.465453 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -20.854 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -268.245643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.245643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.245643 (E_RNA) where: Base-Base interactions energy: -183.414 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.252 local terms energy: -84.580315 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -25.377 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: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -252.677628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.677628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.677628 (E_RNA) where: Base-Base interactions energy: -177.956 where: short stacking energy: -75.910 Base-Backbone interact. energy: -0.138 local terms energy: -74.584128 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -11.161 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -24.329 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: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -97.792413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.792413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.792413 (E_RNA) where: Base-Base interactions energy: -45.059 where: short stacking energy: -27.067 Base-Backbone interact. energy: -0.329 local terms energy: -52.404407 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: 2.216 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: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -87.342295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.342295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.342295 (E_RNA) where: Base-Base interactions energy: -36.261 where: short stacking energy: -29.028 Base-Backbone interact. energy: -0.467 local terms energy: -50.614197 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -2.692 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -86.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.216257 (E_RNA) where: Base-Base interactions energy: -23.636 where: short stacking energy: -20.437 Base-Backbone interact. energy: -0.099 local terms energy: -62.481243 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -9.514 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: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -286.371485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.371485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.371485 (E_RNA) where: Base-Base interactions energy: -192.571 where: short stacking energy: -81.120 Base-Backbone interact. energy: 0.407 local terms energy: -94.207386 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -25.792 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: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -265.950827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.950827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.950827 (E_RNA) where: Base-Base interactions energy: -178.158 where: short stacking energy: -74.359 Base-Backbone interact. energy: -0.545 local terms energy: -87.246996 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -20.834 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: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -265.894342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.894342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.894342 (E_RNA) where: Base-Base interactions energy: -182.812 where: short stacking energy: -74.435 Base-Backbone interact. energy: -0.023 local terms energy: -83.059274 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -25.080 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: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -262.589880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.589880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.589880 (E_RNA) where: Base-Base interactions energy: -181.742 where: short stacking energy: -71.662 Base-Backbone interact. energy: 1.916 local terms energy: -82.764234 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -25.856 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -262.364663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.364663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.364663 (E_RNA) where: Base-Base interactions energy: -186.500 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.100 local terms energy: -75.764777 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -22.481 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -250.146462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.146462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.146462 (E_RNA) where: Base-Base interactions energy: -167.175 where: short stacking energy: -72.468 Base-Backbone interact. energy: -0.010 local terms energy: -82.961623 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -23.073 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -247.793377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.793377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.793377 (E_RNA) where: Base-Base interactions energy: -172.151 where: short stacking energy: -73.214 Base-Backbone interact. energy: -0.012 local terms energy: -75.630128 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -21.781 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -99.963000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.963000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.963000 (E_RNA) where: Base-Base interactions energy: -29.915 where: short stacking energy: -29.882 Base-Backbone interact. energy: -0.761 local terms energy: -69.287266 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -4.592 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -82.620901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.620901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.620901 (E_RNA) where: Base-Base interactions energy: -30.385 where: short stacking energy: -28.806 Base-Backbone interact. energy: -0.266 local terms energy: -51.969944 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.505 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: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -89.594275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.594275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.594275 (E_RNA) where: Base-Base interactions energy: -43.982 where: short stacking energy: -25.429 Base-Backbone interact. energy: 0.657 local terms energy: -46.268927 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -1.220 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -283.482219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.482219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.482219 (E_RNA) where: Base-Base interactions energy: -189.847 where: short stacking energy: -79.447 Base-Backbone interact. energy: -0.065 local terms energy: -93.570419 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -22.490 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -282.378975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.378975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.378975 (E_RNA) where: Base-Base interactions energy: -196.584 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.099 local terms energy: -85.695977 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -24.394 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: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -270.694898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.694898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.694898 (E_RNA) where: Base-Base interactions energy: -188.736 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.018 local terms energy: -81.940541 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -20.613 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -256.570727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.570727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.570727 (E_RNA) where: Base-Base interactions energy: -177.821 where: short stacking energy: -76.242 Base-Backbone interact. energy: -0.004 local terms energy: -78.745750 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -259.712617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.712617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.712617 (E_RNA) where: Base-Base interactions energy: -180.050 where: short stacking energy: -70.314 Base-Backbone interact. energy: -0.029 local terms energy: -79.633617 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -21.871 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -245.425749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.425749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.425749 (E_RNA) where: Base-Base interactions energy: -173.614 where: short stacking energy: -74.820 Base-Backbone interact. energy: -0.572 local terms energy: -71.240316 where: bonds (distance) C4'-P energy: -5.078 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -19.102 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -239.097309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.097309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.097309 (E_RNA) where: Base-Base interactions energy: -162.515 where: short stacking energy: -65.575 Base-Backbone interact. energy: -0.025 local terms energy: -76.557765 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -22.199 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -107.419629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.419629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.419629 (E_RNA) where: Base-Base interactions energy: -37.396 where: short stacking energy: -20.382 Base-Backbone interact. energy: 0.005 local terms energy: -70.029296 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -4.662 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: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -89.082260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.082260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.082260 (E_RNA) where: Base-Base interactions energy: -24.399 where: short stacking energy: -16.086 Base-Backbone interact. energy: -0.124 local terms energy: -64.559024 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -3.391 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -87.376530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.376530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.376530 (E_RNA) where: Base-Base interactions energy: -41.573 where: short stacking energy: -31.972 Base-Backbone interact. energy: 3.694 local terms energy: -49.497285 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -0.321 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: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -280.863910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.863910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.863910 (E_RNA) where: Base-Base interactions energy: -195.892 where: short stacking energy: -81.264 Base-Backbone interact. energy: -0.510 local terms energy: -84.461865 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -12.454 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -277.740390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.740390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.740390 (E_RNA) where: Base-Base interactions energy: -187.122 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.006 local terms energy: -90.611748 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -25.341 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -277.324005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.324005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.324005 (E_RNA) where: Base-Base interactions energy: -192.792 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.082 local terms energy: -84.450459 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -24.199 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: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -267.598803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.598803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.598803 (E_RNA) where: Base-Base interactions energy: -181.513 where: short stacking energy: -67.796 Base-Backbone interact. energy: -0.138 local terms energy: -85.947525 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -10.723 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -246.175568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.175568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.175568 (E_RNA) where: Base-Base interactions energy: -172.502 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.921 local terms energy: -72.753018 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -17.333 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: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -240.872349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.872349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.872349 (E_RNA) where: Base-Base interactions energy: -170.127 where: short stacking energy: -66.366 Base-Backbone interact. energy: -0.012 local terms energy: -70.733181 where: bonds (distance) C4'-P energy: -6.676 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -16.902 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -240.494099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.494099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.494099 (E_RNA) where: Base-Base interactions energy: -162.928 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.115 local terms energy: -77.451054 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -6.992 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -97.692593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.692593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.692593 (E_RNA) where: Base-Base interactions energy: -38.979 where: short stacking energy: -38.045 Base-Backbone interact. energy: -0.390 local terms energy: -58.323285 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -8.110 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: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -84.858550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.858550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.858550 (E_RNA) where: Base-Base interactions energy: -38.053 where: short stacking energy: -24.396 Base-Backbone interact. energy: -0.490 local terms energy: -46.315530 where: bonds (distance) C4'-P energy: -7.280 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -2.119 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -85.247576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.247576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.247576 (E_RNA) where: Base-Base interactions energy: -29.825 where: short stacking energy: -26.081 Base-Backbone interact. energy: 0.718 local terms energy: -56.140702 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -8.793 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: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -281.554826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.554826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.554826 (E_RNA) where: Base-Base interactions energy: -191.702 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.409 local terms energy: -89.443677 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -24.976 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -286.944699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.944699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.944699 (E_RNA) where: Base-Base interactions energy: -194.947 where: short stacking energy: -80.151 Base-Backbone interact. energy: 0.409 local terms energy: -92.406771 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -25.177 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -279.374369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.374369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.374369 (E_RNA) where: Base-Base interactions energy: -195.076 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.573 local terms energy: -83.725299 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: -24.465 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: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -256.116453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.116453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.116453 (E_RNA) where: Base-Base interactions energy: -180.217 where: short stacking energy: -75.626 Base-Backbone interact. energy: 0.043 local terms energy: -75.942476 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -21.739 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -257.699878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.699878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.699878 (E_RNA) where: Base-Base interactions energy: -179.833 where: short stacking energy: -72.340 Base-Backbone interact. energy: -0.593 local terms energy: -77.273405 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -21.239 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: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -257.620118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.620118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.620118 (E_RNA) where: Base-Base interactions energy: -172.365 where: short stacking energy: -65.153 Base-Backbone interact. energy: -0.001 local terms energy: -85.254385 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -24.257 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -233.104306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.104306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.104306 (E_RNA) where: Base-Base interactions energy: -158.308 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.415 local terms energy: -74.381893 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -18.875 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: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -87.654819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.654819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.654819 (E_RNA) where: Base-Base interactions energy: -28.605 where: short stacking energy: -27.927 Base-Backbone interact. energy: -0.202 local terms energy: -58.847841 where: bonds (distance) C4'-P energy: -7.433 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -15.332 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -92.009517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.009517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.009517 (E_RNA) where: Base-Base interactions energy: -33.653 where: short stacking energy: -25.353 Base-Backbone interact. energy: 0.006 local terms energy: -58.362553 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -8.268 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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -86.418249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.418249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.418249 (E_RNA) where: Base-Base interactions energy: -27.963 where: short stacking energy: -26.662 Base-Backbone interact. energy: 0.438 local terms energy: -58.892706 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -1.372 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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -280.698446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.698446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.698446 (E_RNA) where: Base-Base interactions energy: -200.736 where: short stacking energy: -81.833 Base-Backbone interact. energy: -0.322 local terms energy: -79.640364 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -5.852 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -270.040541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.040541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.040541 (E_RNA) where: Base-Base interactions energy: -184.801 where: short stacking energy: -77.095 Base-Backbone interact. energy: -0.004 local terms energy: -85.235684 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -24.525 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -267.431617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.431617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.431617 (E_RNA) where: Base-Base interactions energy: -188.890 where: short stacking energy: -79.197 Base-Backbone interact. energy: -0.001 local terms energy: -78.540386 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -10.617 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -23.764 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -255.360151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.360151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.360151 (E_RNA) where: Base-Base interactions energy: -174.214 where: short stacking energy: -72.101 Base-Backbone interact. energy: -0.178 local terms energy: -80.967804 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -21.286 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -250.747379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.747379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.747379 (E_RNA) where: Base-Base interactions energy: -182.984 where: short stacking energy: -80.677 Base-Backbone interact. energy: -0.601 local terms energy: -67.161779 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -20.982 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -241.063096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.063096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.063096 (E_RNA) where: Base-Base interactions energy: -167.229 where: short stacking energy: -61.508 Base-Backbone interact. energy: -0.816 local terms energy: -73.018369 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -7.079 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -245.975055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.975055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.975055 (E_RNA) where: Base-Base interactions energy: -170.689 where: short stacking energy: -65.644 Base-Backbone interact. energy: -0.129 local terms energy: -75.157774 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -11.268 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -87.413516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.413516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.413516 (E_RNA) where: Base-Base interactions energy: -25.997 where: short stacking energy: -25.997 Base-Backbone interact. energy: -0.035 local terms energy: -61.381274 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -1.400 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: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -95.286009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.286009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.286009 (E_RNA) where: Base-Base interactions energy: -41.112 where: short stacking energy: -22.701 Base-Backbone interact. energy: -0.182 local terms energy: -53.992456 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -2.536 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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -97.264879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.264879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.264879 (E_RNA) where: Base-Base interactions energy: -34.805 where: short stacking energy: -34.112 Base-Backbone interact. energy: -0.098 local terms energy: -62.362142 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -8.301 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: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -278.298882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.298882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.298882 (E_RNA) where: Base-Base interactions energy: -194.402 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.052 local terms energy: -83.845135 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -18.585 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: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -273.927322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.927322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.927322 (E_RNA) where: Base-Base interactions energy: -189.231 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.294 local terms energy: -84.402801 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -20.398 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -272.283950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.283950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.283950 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -78.945 Base-Backbone interact. energy: -0.453 local terms energy: -82.540632 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -25.651 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: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -247.580875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.580875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.580875 (E_RNA) where: Base-Base interactions energy: -176.474 where: short stacking energy: -68.040 Base-Backbone interact. energy: -0.099 local terms energy: -71.007890 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -14.938 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: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -261.115460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.115460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.115460 (E_RNA) where: Base-Base interactions energy: -179.874 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.049 local terms energy: -81.192507 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -21.719 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -246.103948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.103948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.103948 (E_RNA) where: Base-Base interactions energy: -164.160 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.138 local terms energy: -81.806094 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -17.571 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -242.312783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.312783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.312783 (E_RNA) where: Base-Base interactions energy: -163.337 where: short stacking energy: -63.869 Base-Backbone interact. energy: 0.022 local terms energy: -78.997849 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -18.337 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: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -94.446614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.446614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.446614 (E_RNA) where: Base-Base interactions energy: -25.490 where: short stacking energy: -25.490 Base-Backbone interact. energy: -0.021 local terms energy: -68.935941 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -7.279 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: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -94.970416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.970416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.970416 (E_RNA) where: Base-Base interactions energy: -32.492 where: short stacking energy: -18.289 Base-Backbone interact. energy: -0.020 local terms energy: -62.457947 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -11.231 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: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -95.523961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.523961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.523961 (E_RNA) where: Base-Base interactions energy: -30.762 where: short stacking energy: -30.580 Base-Backbone interact. energy: -0.175 local terms energy: -64.586438 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -10.904 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -288.043354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.043354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.043354 (E_RNA) where: Base-Base interactions energy: -195.917 where: short stacking energy: -79.873 Base-Backbone interact. energy: -0.009 local terms energy: -92.116766 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -24.789 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: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -282.501085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.501085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.501085 (E_RNA) where: Base-Base interactions energy: -191.941 where: short stacking energy: -78.797 Base-Backbone interact. energy: -0.234 local terms energy: -90.325552 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -13.253 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -276.368348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.368348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.368348 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -79.750 Base-Backbone interact. energy: 0.840 local terms energy: -80.341691 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -23.448 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: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -255.815492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.815492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.815492 (E_RNA) where: Base-Base interactions energy: -189.668 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.094 local terms energy: -66.053820 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -17.400 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -241.507960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.507960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.507960 (E_RNA) where: Base-Base interactions energy: -161.987 where: short stacking energy: -65.055 Base-Backbone interact. energy: 0.076 local terms energy: -79.596944 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -17.813 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: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -245.638956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.638956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.638956 (E_RNA) where: Base-Base interactions energy: -170.847 where: short stacking energy: -70.461 Base-Backbone interact. energy: -0.104 local terms energy: -74.687739 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -19.116 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: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -234.595420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.595420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.595420 (E_RNA) where: Base-Base interactions energy: -152.999 where: short stacking energy: -65.387 Base-Backbone interact. energy: -0.804 local terms energy: -80.792892 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -18.579 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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -100.729415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.729415 (E_RNA) where: Base-Base interactions energy: -38.148 where: short stacking energy: -33.643 Base-Backbone interact. energy: -0.006 local terms energy: -62.575687 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -7.080 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: 204 Temperature: 1.300000 Total energy: -87.698711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.698711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.698711 (E_RNA) where: Base-Base interactions energy: -39.737 where: short stacking energy: -26.428 Base-Backbone interact. energy: -0.158 local terms energy: -47.803627 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -5.242 flat angles P-C4'-P energy: -12.121 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -92.104423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.104423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.104423 (E_RNA) where: Base-Base interactions energy: -31.810 where: short stacking energy: -29.886 Base-Backbone interact. energy: -0.089 local terms energy: -60.205954 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -5.807 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -284.982235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.982235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.982235 (E_RNA) where: Base-Base interactions energy: -194.587 where: short stacking energy: -78.085 Base-Backbone interact. energy: 0.602 local terms energy: -90.997113 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -24.546 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: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -276.302654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.302654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.302654 (E_RNA) where: Base-Base interactions energy: -190.690 where: short stacking energy: -74.827 Base-Backbone interact. energy: 0.313 local terms energy: -85.925204 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -273.520735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.520735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.520735 (E_RNA) where: Base-Base interactions energy: -185.945 where: short stacking energy: -72.401 Base-Backbone interact. energy: -0.628 local terms energy: -86.948328 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -21.256 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: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -277.044196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.044196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.044196 (E_RNA) where: Base-Base interactions energy: -191.334 where: short stacking energy: -78.905 Base-Backbone interact. energy: -0.061 local terms energy: -85.649105 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -24.950 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -242.893591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.893591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.893591 (E_RNA) where: Base-Base interactions energy: -168.028 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.553 local terms energy: -74.311930 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -19.161 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: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -229.228654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.228654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.228654 (E_RNA) where: Base-Base interactions energy: -148.018 where: short stacking energy: -58.801 Base-Backbone interact. energy: -0.086 local terms energy: -81.124752 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -12.560 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -238.659572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.659572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.659572 (E_RNA) where: Base-Base interactions energy: -156.645 where: short stacking energy: -61.731 Base-Backbone interact. energy: -0.071 local terms energy: -81.943858 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -22.114 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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -96.211754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.211754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.211754 (E_RNA) where: Base-Base interactions energy: -36.234 where: short stacking energy: -34.264 Base-Backbone interact. energy: -0.096 local terms energy: -59.882558 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -5.436 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -90.375267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.375267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.375267 (E_RNA) where: Base-Base interactions energy: -34.306 where: short stacking energy: -29.346 Base-Backbone interact. energy: -0.068 local terms energy: -56.001537 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -10.310 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -85.738300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.738300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.738300 (E_RNA) where: Base-Base interactions energy: -29.164 where: short stacking energy: -26.640 Base-Backbone interact. energy: -0.043 local terms energy: -56.530596 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -3.804 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: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -283.886543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.886543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.886543 (E_RNA) where: Base-Base interactions energy: -196.582 where: short stacking energy: -83.896 Base-Backbone interact. energy: -0.077 local terms energy: -87.228102 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -24.254 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: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -273.643660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.643660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.643660 (E_RNA) where: Base-Base interactions energy: -190.451 where: short stacking energy: -82.388 Base-Backbone interact. energy: 1.574 local terms energy: -84.766683 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -24.503 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -273.841350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.841350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.841350 (E_RNA) where: Base-Base interactions energy: -185.501 where: short stacking energy: -73.331 Base-Backbone interact. energy: -0.085 local terms energy: -88.256180 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -261.688760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.688760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.688760 (E_RNA) where: Base-Base interactions energy: -189.522 where: short stacking energy: -72.434 Base-Backbone interact. energy: -0.115 local terms energy: -72.051895 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -16.997 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -239.502874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.502874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.502874 (E_RNA) where: Base-Base interactions energy: -164.165 where: short stacking energy: -64.732 Base-Backbone interact. energy: -0.132 local terms energy: -75.206025 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -15.972 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -257.054879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.054879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.054879 (E_RNA) where: Base-Base interactions energy: -180.924 where: short stacking energy: -69.091 Base-Backbone interact. energy: -0.104 local terms energy: -76.027021 where: bonds (distance) C4'-P energy: -7.248 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -18.885 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: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -221.916934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.916934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.916934 (E_RNA) where: Base-Base interactions energy: -162.915 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.289 local terms energy: -58.713773 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -13.244 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -98.247019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.247019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.247019 (E_RNA) where: Base-Base interactions energy: -38.868 where: short stacking energy: -36.928 Base-Backbone interact. energy: 0.027 local terms energy: -59.406020 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -7.541 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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -92.772394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.772394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.772394 (E_RNA) where: Base-Base interactions energy: -41.649 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.061 local terms energy: -51.062606 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -6.958 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -10.303 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: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -71.385493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.385493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.385493 (E_RNA) where: Base-Base interactions energy: -21.759 where: short stacking energy: -21.418 Base-Backbone interact. energy: -1.136 local terms energy: -48.490429 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: 2.982 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: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -286.104835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.104835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.104835 (E_RNA) where: Base-Base interactions energy: -202.171 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.235 local terms energy: -83.699821 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -24.295 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -281.799015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.799015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.799015 (E_RNA) where: Base-Base interactions energy: -193.434 where: short stacking energy: -81.487 Base-Backbone interact. energy: -0.355 local terms energy: -88.009683 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -26.844 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -264.308366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.308366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.308366 (E_RNA) where: Base-Base interactions energy: -180.917 where: short stacking energy: -72.881 Base-Backbone interact. energy: -0.002 local terms energy: -83.389588 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -13.756 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: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -250.563413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.563413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.563413 (E_RNA) where: Base-Base interactions energy: -174.473 where: short stacking energy: -64.772 Base-Backbone interact. energy: -0.148 local terms energy: -75.941738 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -13.953 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -260.547509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.547509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.547509 (E_RNA) where: Base-Base interactions energy: -181.106 where: short stacking energy: -73.361 Base-Backbone interact. energy: -0.001 local terms energy: -79.440571 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -24.103 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -262.833440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.833440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.833440 (E_RNA) where: Base-Base interactions energy: -172.854 where: short stacking energy: -69.204 Base-Backbone interact. energy: -0.626 local terms energy: -89.353168 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -25.297 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -230.182916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.182916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.182916 (E_RNA) where: Base-Base interactions energy: -146.380 where: short stacking energy: -56.580 Base-Backbone interact. energy: -0.099 local terms energy: -83.703338 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -18.256 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: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -115.508665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.508665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.508665 (E_RNA) where: Base-Base interactions energy: -56.678 where: short stacking energy: -38.045 Base-Backbone interact. energy: -0.132 local terms energy: -58.698826 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -3.384 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: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -83.788056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.788056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.788056 (E_RNA) where: Base-Base interactions energy: -22.640 where: short stacking energy: -22.640 Base-Backbone interact. energy: -0.496 local terms energy: -60.652318 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: 0.492 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: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -76.925998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.925998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.925998 (E_RNA) where: Base-Base interactions energy: -30.917 where: short stacking energy: -30.917 Base-Backbone interact. energy: -0.402 local terms energy: -45.606307 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: 2.872 tors. eta vs tors. theta energy: -2.390 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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -291.559826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.559826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.559826 (E_RNA) where: Base-Base interactions energy: -199.232 where: short stacking energy: -83.746 Base-Backbone interact. energy: -0.229 local terms energy: -92.098462 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -26.420 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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -276.380880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.380880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.380880 (E_RNA) where: Base-Base interactions energy: -189.623 where: short stacking energy: -75.286 Base-Backbone interact. energy: -0.328 local terms energy: -86.429236 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -23.085 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -239.153925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.153925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.153925 (E_RNA) where: Base-Base interactions energy: -174.398 where: short stacking energy: -58.018 Base-Backbone interact. energy: -0.368 local terms energy: -64.388375 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -11.547 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -256.338167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.338167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.338167 (E_RNA) where: Base-Base interactions energy: -173.552 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.171 local terms energy: -82.614968 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -20.785 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -262.212652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.212652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.212652 (E_RNA) where: Base-Base interactions energy: -177.244 where: short stacking energy: -74.405 Base-Backbone interact. energy: -0.001 local terms energy: -84.967642 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -22.378 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -242.203672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.203672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.203672 (E_RNA) where: Base-Base interactions energy: -172.911 where: short stacking energy: -70.821 Base-Backbone interact. energy: -0.316 local terms energy: -68.975770 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -18.445 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: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -237.974911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.974911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.974911 (E_RNA) where: Base-Base interactions energy: -158.013 where: short stacking energy: -58.091 Base-Backbone interact. energy: -0.014 local terms energy: -79.947212 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -16.576 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -105.149089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.149089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.149089 (E_RNA) where: Base-Base interactions energy: -51.743 where: short stacking energy: -25.425 Base-Backbone interact. energy: -0.083 local terms energy: -53.322901 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -2.568 tors. eta vs tors. theta energy: -2.964 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -86.141063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.141063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.141063 (E_RNA) where: Base-Base interactions energy: -36.728 where: short stacking energy: -31.958 Base-Backbone interact. energy: -0.410 local terms energy: -49.002937 where: bonds (distance) C4'-P energy: -9.458 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -1.817 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -89.441518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.441518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.441518 (E_RNA) where: Base-Base interactions energy: -34.215 where: short stacking energy: -22.345 Base-Backbone interact. energy: -0.207 local terms energy: -55.019134 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -7.094 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -280.403537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.403537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.403537 (E_RNA) where: Base-Base interactions energy: -186.892 where: short stacking energy: -78.049 Base-Backbone interact. energy: -0.390 local terms energy: -93.121108 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -24.669 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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -275.433646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.433646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.433646 (E_RNA) where: Base-Base interactions energy: -189.251 where: short stacking energy: -78.640 Base-Backbone interact. energy: -0.063 local terms energy: -86.119069 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -25.903 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -262.244177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.244177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.244177 (E_RNA) where: Base-Base interactions energy: -182.444 where: short stacking energy: -66.823 Base-Backbone interact. energy: -0.117 local terms energy: -79.682445 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -15.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -253.423999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.423999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.423999 (E_RNA) where: Base-Base interactions energy: -170.904 where: short stacking energy: -75.836 Base-Backbone interact. energy: -0.705 local terms energy: -81.814563 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -22.988 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: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -244.020619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.020619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.020619 (E_RNA) where: Base-Base interactions energy: -166.909 where: short stacking energy: -68.455 Base-Backbone interact. energy: -0.714 local terms energy: -76.397450 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -20.073 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -264.896677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.896677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.896677 (E_RNA) where: Base-Base interactions energy: -185.332 where: short stacking energy: -77.336 Base-Backbone interact. energy: -0.023 local terms energy: -79.541274 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -10.576 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: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -249.990385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.990385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.990385 (E_RNA) where: Base-Base interactions energy: -169.825 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.002 local terms energy: -80.163033 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -21.135 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: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -96.737735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.737735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.737735 (E_RNA) where: Base-Base interactions energy: -41.155 where: short stacking energy: -27.412 Base-Backbone interact. energy: -0.350 local terms energy: -55.232592 where: bonds (distance) C4'-P energy: -8.850 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -2.314 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: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -86.569278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.569278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.569278 (E_RNA) where: Base-Base interactions energy: -25.405 where: short stacking energy: -24.306 Base-Backbone interact. energy: -0.402 local terms energy: -60.762991 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -5.556 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: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -94.706767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.706767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.706767 (E_RNA) where: Base-Base interactions energy: -41.884 where: short stacking energy: -29.591 Base-Backbone interact. energy: -0.122 local terms energy: -52.701601 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -3.373 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: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -286.974120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.974120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.974120 (E_RNA) where: Base-Base interactions energy: -198.190 where: short stacking energy: -83.079 Base-Backbone interact. energy: -0.074 local terms energy: -88.710460 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -27.572 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: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -287.632891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.632891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.632891 (E_RNA) where: Base-Base interactions energy: -201.097 where: short stacking energy: -83.428 Base-Backbone interact. energy: -0.001 local terms energy: -86.535201 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -20.102 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: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -267.858908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.858908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.858908 (E_RNA) where: Base-Base interactions energy: -184.770 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.162 local terms energy: -82.927432 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -9.449 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: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -266.304002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.304002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.304002 (E_RNA) where: Base-Base interactions energy: -185.975 where: short stacking energy: -70.039 Base-Backbone interact. energy: -0.134 local terms energy: -80.194435 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -17.836 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -259.532793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.532793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.532793 (E_RNA) where: Base-Base interactions energy: -184.151 where: short stacking energy: -74.504 Base-Backbone interact. energy: -0.279 local terms energy: -75.102270 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -8.794 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -24.004 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -246.624711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.624711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.624711 (E_RNA) where: Base-Base interactions energy: -165.312 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.101 local terms energy: -81.211450 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -19.180 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: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -256.445593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.445593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.445593 (E_RNA) where: Base-Base interactions energy: -174.741 where: short stacking energy: -79.211 Base-Backbone interact. energy: -0.588 local terms energy: -81.116484 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -21.495 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: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -107.535196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.535196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.535196 (E_RNA) where: Base-Base interactions energy: -42.319 where: short stacking energy: -32.741 Base-Backbone interact. energy: -0.636 local terms energy: -64.579969 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -6.743 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -87.407565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.407565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.407565 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -17.741 Base-Backbone interact. energy: -0.957 local terms energy: -48.262401 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -9.430 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: 0.217 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: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -78.941867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.941867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.941867 (E_RNA) where: Base-Base interactions energy: -31.353 where: short stacking energy: -28.659 Base-Backbone interact. energy: -0.054 local terms energy: -47.535336 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -6.891 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: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -282.230852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.230852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.230852 (E_RNA) where: Base-Base interactions energy: -193.954 where: short stacking energy: -80.883 Base-Backbone interact. energy: -0.504 local terms energy: -87.772520 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -25.129 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: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -277.309270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.309270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.309270 (E_RNA) where: Base-Base interactions energy: -190.931 where: short stacking energy: -81.727 Base-Backbone interact. energy: 0.247 local terms energy: -86.625247 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -23.172 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: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -282.950507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.950507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.950507 (E_RNA) where: Base-Base interactions energy: -194.315 where: short stacking energy: -79.871 Base-Backbone interact. energy: -0.003 local terms energy: -88.632413 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -13.804 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -267.071019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.071019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.071019 (E_RNA) where: Base-Base interactions energy: -180.127 where: short stacking energy: -79.922 Base-Backbone interact. energy: 1.279 local terms energy: -88.222566 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -22.724 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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -273.175554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.175554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.175554 (E_RNA) where: Base-Base interactions energy: -191.402 where: short stacking energy: -77.237 Base-Backbone interact. energy: -0.624 local terms energy: -81.149763 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -21.869 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -245.449184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.449184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.449184 (E_RNA) where: Base-Base interactions energy: -165.641 where: short stacking energy: -71.540 Base-Backbone interact. energy: -0.014 local terms energy: -79.794286 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -21.263 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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -240.650910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.650910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.650910 (E_RNA) where: Base-Base interactions energy: -160.235 where: short stacking energy: -65.991 Base-Backbone interact. energy: -0.095 local terms energy: -80.320411 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -19.164 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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -96.964170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.964170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.964170 (E_RNA) where: Base-Base interactions energy: -46.979 where: short stacking energy: -25.128 Base-Backbone interact. energy: -0.364 local terms energy: -49.621379 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -1.014 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: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -95.593226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.593226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.593226 (E_RNA) where: Base-Base interactions energy: -46.781 where: short stacking energy: -35.925 Base-Backbone interact. energy: 1.197 local terms energy: -50.008823 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: -4.918 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: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -75.993883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.993883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.993883 (E_RNA) where: Base-Base interactions energy: -16.429 where: short stacking energy: -16.429 Base-Backbone interact. energy: 0.710 local terms energy: -60.274499 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -5.553 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: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -280.703518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.703518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.703518 (E_RNA) where: Base-Base interactions energy: -195.166 where: short stacking energy: -82.137 Base-Backbone interact. energy: -0.010 local terms energy: -85.527243 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -27.530 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: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -280.077399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.077399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.077399 (E_RNA) where: Base-Base interactions energy: -198.886 where: short stacking energy: -82.514 Base-Backbone interact. energy: -0.292 local terms energy: -80.899642 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -25.174 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: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -279.836373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.836373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.836373 (E_RNA) where: Base-Base interactions energy: -197.194 where: short stacking energy: -80.998 Base-Backbone interact. energy: -0.124 local terms energy: -82.517525 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -22.014 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: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -259.667554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.667554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.667554 (E_RNA) where: Base-Base interactions energy: -178.775 where: short stacking energy: -74.437 Base-Backbone interact. energy: -0.045 local terms energy: -80.847975 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -22.059 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: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -250.895433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.895433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.895433 (E_RNA) where: Base-Base interactions energy: -171.239 where: short stacking energy: -74.788 Base-Backbone interact. energy: -0.004 local terms energy: -79.653034 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -19.840 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: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -251.218847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.218847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.218847 (E_RNA) where: Base-Base interactions energy: -161.289 where: short stacking energy: -66.240 Base-Backbone interact. energy: -0.008 local terms energy: -89.922316 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -23.967 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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -229.175965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.175965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.175965 (E_RNA) where: Base-Base interactions energy: -156.596 where: short stacking energy: -62.647 Base-Backbone interact. energy: -1.258 local terms energy: -71.322271 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -20.475 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -105.634635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.634635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.634635 (E_RNA) where: Base-Base interactions energy: -47.159 where: short stacking energy: -39.642 Base-Backbone interact. energy: -0.031 local terms energy: -58.445197 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -5.553 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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -92.906453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.906453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.906453 (E_RNA) where: Base-Base interactions energy: -36.512 where: short stacking energy: -31.734 Base-Backbone interact. energy: -0.030 local terms energy: -56.364074 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -13.937 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: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -90.636355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.636355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.636355 (E_RNA) where: Base-Base interactions energy: -31.659 where: short stacking energy: -31.635 Base-Backbone interact. energy: 0.261 local terms energy: -59.237671 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -5.259 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: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -281.834624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.834624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.834624 (E_RNA) where: Base-Base interactions energy: -192.366 where: short stacking energy: -76.574 Base-Backbone interact. energy: -0.019 local terms energy: -89.449614 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -22.357 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: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -272.490424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.490424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.490424 (E_RNA) where: Base-Base interactions energy: -192.781 where: short stacking energy: -82.615 Base-Backbone interact. energy: -0.009 local terms energy: -79.699919 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -24.887 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: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -282.990251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.990251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.990251 (E_RNA) where: Base-Base interactions energy: -190.974 where: short stacking energy: -80.633 Base-Backbone interact. energy: 0.238 local terms energy: -92.254290 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -23.932 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -272.993043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.993043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.993043 (E_RNA) where: Base-Base interactions energy: -189.251 where: short stacking energy: -81.646 Base-Backbone interact. energy: 0.780 local terms energy: -84.522234 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -22.109 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -254.576108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.576108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.576108 (E_RNA) where: Base-Base interactions energy: -170.064 where: short stacking energy: -68.108 Base-Backbone interact. energy: 0.311 local terms energy: -84.822624 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -18.151 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: 213 Temperature: 1.150000 Total energy: -252.170893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.170893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.170893 (E_RNA) where: Base-Base interactions energy: -174.348 where: short stacking energy: -76.764 Base-Backbone interact. energy: -0.002 local terms energy: -77.821281 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -19.941 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -256.984602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.984602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.984602 (E_RNA) where: Base-Base interactions energy: -182.384 where: short stacking energy: -73.635 Base-Backbone interact. energy: 0.166 local terms energy: -74.766836 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -19.746 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: 213 Temperature: 1.250000 Total energy: -90.207076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.207076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.207076 (E_RNA) where: Base-Base interactions energy: -33.502 where: short stacking energy: -18.438 Base-Backbone interact. energy: -1.169 local terms energy: -55.535751 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: 2.241 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -102.397542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.397542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.397542 (E_RNA) where: Base-Base interactions energy: -40.399 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.081 local terms energy: -61.917149 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -8.988 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: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -91.964863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.964863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.964863 (E_RNA) where: Base-Base interactions energy: -43.741 where: short stacking energy: -21.015 Base-Backbone interact. energy: -0.116 local terms energy: -48.107762 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: 0.511 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: 214 Temperature: 0.900000 Total energy: -281.530705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.530705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.530705 (E_RNA) where: Base-Base interactions energy: -195.317 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.257 local terms energy: -85.956884 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -22.812 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: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -278.117415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.117415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.117415 (E_RNA) where: Base-Base interactions energy: -194.297 where: short stacking energy: -80.524 Base-Backbone interact. energy: 0.632 local terms energy: -84.452932 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -24.752 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: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -268.989322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.989322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.989322 (E_RNA) where: Base-Base interactions energy: -187.161 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.540 local terms energy: -81.287575 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -24.561 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -274.587118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.587118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.587118 (E_RNA) where: Base-Base interactions energy: -187.978 where: short stacking energy: -77.545 Base-Backbone interact. energy: -1.150 local terms energy: -85.459169 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -24.753 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: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -243.083689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.083689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.083689 (E_RNA) where: Base-Base interactions energy: -163.793 where: short stacking energy: -67.740 Base-Backbone interact. energy: -0.020 local terms energy: -79.271009 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -20.387 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: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -240.846273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.846273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.846273 (E_RNA) where: Base-Base interactions energy: -170.046 where: short stacking energy: -68.431 Base-Backbone interact. energy: -0.664 local terms energy: -70.136476 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: -18.262 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -221.948976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.948976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.948976 (E_RNA) where: Base-Base interactions energy: -143.286 where: short stacking energy: -58.645 Base-Backbone interact. energy: 1.401 local terms energy: -80.063577 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -15.632 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -114.542393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.542393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.542393 (E_RNA) where: Base-Base interactions energy: -58.177 where: short stacking energy: -37.414 Base-Backbone interact. energy: 0.208 local terms energy: -56.573614 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -8.684 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -9.164 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: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -87.704292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.704292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.704292 (E_RNA) where: Base-Base interactions energy: -36.207 where: short stacking energy: -27.973 Base-Backbone interact. energy: -0.804 local terms energy: -50.693396 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -4.303 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: 214 Temperature: 1.350000 Total energy: -84.482845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.482845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.482845 (E_RNA) where: Base-Base interactions energy: -30.484 where: short stacking energy: -23.157 Base-Backbone interact. energy: -0.426 local terms energy: -53.572597 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -3.629 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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -280.204399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.204399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.204399 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -82.827 Base-Backbone interact. energy: 0.220 local terms energy: -90.712830 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -24.789 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -277.354587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.354587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.354587 (E_RNA) where: Base-Base interactions energy: -196.535 where: short stacking energy: -79.730 Base-Backbone interact. energy: -0.440 local terms energy: -80.379967 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -21.593 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: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -258.213606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.213606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.213606 (E_RNA) where: Base-Base interactions energy: -171.083 where: short stacking energy: -66.935 Base-Backbone interact. energy: -0.217 local terms energy: -86.913597 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -22.364 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -246.142521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.142521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.142521 (E_RNA) where: Base-Base interactions energy: -159.033 where: short stacking energy: -69.798 Base-Backbone interact. energy: -0.032 local terms energy: -87.077469 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -21.235 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: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -250.242246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.242246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.242246 (E_RNA) where: Base-Base interactions energy: -164.814 where: short stacking energy: -60.231 Base-Backbone interact. energy: -0.007 local terms energy: -85.422010 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -18.730 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: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -234.784294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.784294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.784294 (E_RNA) where: Base-Base interactions energy: -168.177 where: short stacking energy: -64.424 Base-Backbone interact. energy: 1.751 local terms energy: -68.357978 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -13.327 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -261.355443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.355443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.355443 (E_RNA) where: Base-Base interactions energy: -169.084 where: short stacking energy: -73.051 Base-Backbone interact. energy: -0.404 local terms energy: -91.867775 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -24.742 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -95.590996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.590996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.590996 (E_RNA) where: Base-Base interactions energy: -34.526 where: short stacking energy: -34.526 Base-Backbone interact. energy: -0.163 local terms energy: -60.901901 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -2.545 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -98.813279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.813279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.813279 (E_RNA) where: Base-Base interactions energy: -39.821 where: short stacking energy: -22.709 Base-Backbone interact. energy: -1.006 local terms energy: -57.986129 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -3.207 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: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -79.574593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.574593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.574593 (E_RNA) where: Base-Base interactions energy: -29.812 where: short stacking energy: -18.487 Base-Backbone interact. energy: 1.732 local terms energy: -51.495378 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -12.405 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: 216 Temperature: 0.900000 Total energy: -283.315355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.315355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.315355 (E_RNA) where: Base-Base interactions energy: -190.613 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.520 local terms energy: -92.182215 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -25.180 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: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -262.142613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.142613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.142613 (E_RNA) where: Base-Base interactions energy: -184.741 where: short stacking energy: -76.249 Base-Backbone interact. energy: -1.012 local terms energy: -76.389073 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -17.818 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: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -266.995757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.995757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.995757 (E_RNA) where: Base-Base interactions energy: -180.902 where: short stacking energy: -81.664 Base-Backbone interact. energy: -0.304 local terms energy: -85.790282 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -23.965 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -267.966353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.966353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.966353 (E_RNA) where: Base-Base interactions energy: -182.343 where: short stacking energy: -79.886 Base-Backbone interact. energy: -0.736 local terms energy: -84.886802 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -24.053 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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -259.045983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.045983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.045983 (E_RNA) where: Base-Base interactions energy: -190.734 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.014 local terms energy: -68.297797 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -23.120 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -257.092776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.092776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.092776 (E_RNA) where: Base-Base interactions energy: -184.352 where: short stacking energy: -71.005 Base-Backbone interact. energy: -0.028 local terms energy: -72.712305 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -7.715 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: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -241.844675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.844675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.844675 (E_RNA) where: Base-Base interactions energy: -166.290 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.032 local terms energy: -75.522559 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -23.718 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -89.355137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.355137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.355137 (E_RNA) where: Base-Base interactions energy: -36.412 where: short stacking energy: -28.709 Base-Backbone interact. energy: 0.787 local terms energy: -53.730258 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -1.334 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -94.797751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.797751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.797751 (E_RNA) where: Base-Base interactions energy: -49.239 where: short stacking energy: -27.411 Base-Backbone interact. energy: 0.388 local terms energy: -45.947059 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: 0.073 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -84.965303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.965303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.965303 (E_RNA) where: Base-Base interactions energy: -30.164 where: short stacking energy: -23.590 Base-Backbone interact. energy: -0.017 local terms energy: -54.783904 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -1.504 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -285.022787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.022787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.022787 (E_RNA) where: Base-Base interactions energy: -194.513 where: short stacking energy: -74.934 Base-Backbone interact. energy: -0.066 local terms energy: -90.443631 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -23.870 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -284.032881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.032881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.032881 (E_RNA) where: Base-Base interactions energy: -195.181 where: short stacking energy: -85.261 Base-Backbone interact. energy: -0.001 local terms energy: -88.850460 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -12.876 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -275.405145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.405145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.405145 (E_RNA) where: Base-Base interactions energy: -190.357 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.087 local terms energy: -84.960944 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -25.271 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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -264.531792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.531792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.531792 (E_RNA) where: Base-Base interactions energy: -175.079 where: short stacking energy: -74.068 Base-Backbone interact. energy: -0.020 local terms energy: -89.432538 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -24.439 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -253.394968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.394968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.394968 (E_RNA) where: Base-Base interactions energy: -177.716 where: short stacking energy: -75.595 Base-Backbone interact. energy: -0.098 local terms energy: -75.580810 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -12.784 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -247.981222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.981222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.981222 (E_RNA) where: Base-Base interactions energy: -170.323 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.055 local terms energy: -77.602867 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -22.898 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -242.913919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.913919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.913919 (E_RNA) where: Base-Base interactions energy: -170.729 where: short stacking energy: -67.755 Base-Backbone interact. energy: -0.247 local terms energy: -71.938323 where: bonds (distance) C4'-P energy: -9.171 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -15.471 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -87.692185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.692185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.692185 (E_RNA) where: Base-Base interactions energy: -30.945 where: short stacking energy: -26.160 Base-Backbone interact. energy: 0.657 local terms energy: -57.404868 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -0.765 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -78.142837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.142837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.142837 (E_RNA) where: Base-Base interactions energy: -28.642 where: short stacking energy: -25.677 Base-Backbone interact. energy: -0.107 local terms energy: -49.394056 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -3.026 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: 217 Temperature: 1.350000 Total energy: -82.450509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.450509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.450509 (E_RNA) where: Base-Base interactions energy: -27.293 where: short stacking energy: -27.178 Base-Backbone interact. energy: -0.189 local terms energy: -54.968126 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -12.456 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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -283.112000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.112000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.112000 (E_RNA) where: Base-Base interactions energy: -199.488 where: short stacking energy: -81.254 Base-Backbone interact. energy: -0.123 local terms energy: -83.500677 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -23.528 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -268.629755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.629755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.629755 (E_RNA) where: Base-Base interactions energy: -177.483 where: short stacking energy: -75.129 Base-Backbone interact. energy: -0.002 local terms energy: -91.145400 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -24.878 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -276.451240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.451240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.451240 (E_RNA) where: Base-Base interactions energy: -182.784 where: short stacking energy: -84.480 Base-Backbone interact. energy: -0.005 local terms energy: -93.662556 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -24.174 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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -263.392367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.392367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.392367 (E_RNA) where: Base-Base interactions energy: -184.727 where: short stacking energy: -78.286 Base-Backbone interact. energy: -0.268 local terms energy: -78.397007 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -10.010 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -261.093162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.093162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.093162 (E_RNA) where: Base-Base interactions energy: -181.268 where: short stacking energy: -74.081 Base-Backbone interact. energy: -0.418 local terms energy: -79.408033 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -23.879 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -225.050558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.050558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.050558 (E_RNA) where: Base-Base interactions energy: -154.921 where: short stacking energy: -60.394 Base-Backbone interact. energy: -0.020 local terms energy: -70.109488 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -10.011 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -231.172392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.172392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.172392 (E_RNA) where: Base-Base interactions energy: -152.159 where: short stacking energy: -61.241 Base-Backbone interact. energy: 0.030 local terms energy: -79.043130 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -17.975 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -95.456780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.456780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.456780 (E_RNA) where: Base-Base interactions energy: -33.566 where: short stacking energy: -30.856 Base-Backbone interact. energy: -0.283 local terms energy: -61.607579 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -5.626 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -88.506995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.506995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.506995 (E_RNA) where: Base-Base interactions energy: -31.493 where: short stacking energy: -23.185 Base-Backbone interact. energy: -0.150 local terms energy: -56.863765 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -12.617 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -83.867674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.867674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.867674 (E_RNA) where: Base-Base interactions energy: -32.753 where: short stacking energy: -12.817 Base-Backbone interact. energy: -0.139 local terms energy: -50.975488 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: 5.033 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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -279.388277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.388277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.388277 (E_RNA) where: Base-Base interactions energy: -189.467 where: short stacking energy: -79.841 Base-Backbone interact. energy: -0.011 local terms energy: -89.910425 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -22.884 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: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -279.242701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.242701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.242701 (E_RNA) where: Base-Base interactions energy: -197.854 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.010 local terms energy: -81.378137 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -263.706977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.706977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.706977 (E_RNA) where: Base-Base interactions energy: -183.804 where: short stacking energy: -77.351 Base-Backbone interact. energy: -0.137 local terms energy: -79.766898 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -22.638 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: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -259.213746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.213746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.213746 (E_RNA) where: Base-Base interactions energy: -176.176 where: short stacking energy: -64.739 Base-Backbone interact. energy: -0.068 local terms energy: -82.970211 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -14.342 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: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -255.769559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.769559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.769559 (E_RNA) where: Base-Base interactions energy: -181.107 where: short stacking energy: -75.036 Base-Backbone interact. energy: -0.244 local terms energy: -74.418629 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -11.622 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: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -241.290367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.290367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.290367 (E_RNA) where: Base-Base interactions energy: -164.470 where: short stacking energy: -69.583 Base-Backbone interact. energy: -0.714 local terms energy: -76.106421 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -23.844 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -238.791011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.791011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.791011 (E_RNA) where: Base-Base interactions energy: -165.536 where: short stacking energy: -64.646 Base-Backbone interact. energy: -0.144 local terms energy: -73.111388 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -16.986 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: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -93.888957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.888957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.888957 (E_RNA) where: Base-Base interactions energy: -41.565 where: short stacking energy: -27.984 Base-Backbone interact. energy: 0.405 local terms energy: -52.728809 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -4.839 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -100.761471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.761471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.761471 (E_RNA) where: Base-Base interactions energy: -37.739 where: short stacking energy: -28.356 Base-Backbone interact. energy: -0.145 local terms energy: -62.877453 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -5.930 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -105.798232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.798232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.798232 (E_RNA) where: Base-Base interactions energy: -42.197 where: short stacking energy: -36.890 Base-Backbone interact. energy: 1.123 local terms energy: -64.724407 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -10.686 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -279.102717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.102717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.102717 (E_RNA) where: Base-Base interactions energy: -195.120 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.166 local terms energy: -83.816631 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -9.930 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: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -282.045142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.045142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.045142 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.289 local terms energy: -86.222332 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -13.386 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -262.091052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.091052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.091052 (E_RNA) where: Base-Base interactions energy: -177.093 where: short stacking energy: -74.415 Base-Backbone interact. energy: -0.000 local terms energy: -84.998123 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -23.745 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -280.776198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.776198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.776198 (E_RNA) where: Base-Base interactions energy: -189.122 where: short stacking energy: -75.236 Base-Backbone interact. energy: -0.008 local terms energy: -91.646273 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -25.493 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -243.364665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.364665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.364665 (E_RNA) where: Base-Base interactions energy: -170.013 where: short stacking energy: -57.294 Base-Backbone interact. energy: 0.827 local terms energy: -74.178345 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -15.279 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -245.859216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.859216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.859216 (E_RNA) where: Base-Base interactions energy: -174.616 where: short stacking energy: -66.011 Base-Backbone interact. energy: -0.314 local terms energy: -70.928572 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -22.185 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -234.768881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.768881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.768881 (E_RNA) where: Base-Base interactions energy: -159.167 where: short stacking energy: -61.844 Base-Backbone interact. energy: -0.076 local terms energy: -75.525016 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -15.564 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: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -86.681262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.681262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.681262 (E_RNA) where: Base-Base interactions energy: -34.092 where: short stacking energy: -18.852 Base-Backbone interact. energy: 0.184 local terms energy: -52.773531 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: 7.419 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -99.690010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.690010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.690010 (E_RNA) where: Base-Base interactions energy: -47.074 where: short stacking energy: -45.629 Base-Backbone interact. energy: -0.105 local terms energy: -52.511480 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -4.408 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: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -96.110211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.110211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110211 (E_RNA) where: Base-Base interactions energy: -50.084 where: short stacking energy: -38.832 Base-Backbone interact. energy: 0.169 local terms energy: -46.195802 where: bonds (distance) C4'-P energy: -6.427 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -8.222 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: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -278.301369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.301369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.301369 (E_RNA) where: Base-Base interactions energy: -185.572 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.002 local terms energy: -92.728122 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -26.605 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -280.142856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.142856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.142856 (E_RNA) where: Base-Base interactions energy: -192.659 where: short stacking energy: -78.566 Base-Backbone interact. energy: -1.012 local terms energy: -86.471994 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -7.809 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: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -267.480232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.480232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.480232 (E_RNA) where: Base-Base interactions energy: -182.188 where: short stacking energy: -73.586 Base-Backbone interact. energy: -0.247 local terms energy: -85.045209 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -20.424 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: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -270.999748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.999748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.999748 (E_RNA) where: Base-Base interactions energy: -186.370 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.000 local terms energy: -84.629249 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -24.190 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -262.285991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.285991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.285991 (E_RNA) where: Base-Base interactions energy: -179.471 where: short stacking energy: -73.604 Base-Backbone interact. energy: -0.010 local terms energy: -82.804632 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -23.347 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -234.043985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.043985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.043985 (E_RNA) where: Base-Base interactions energy: -161.476 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.594 local terms energy: -71.974290 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -15.340 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: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -245.078340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.078340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.078340 (E_RNA) where: Base-Base interactions energy: -166.330 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.747 local terms energy: -78.001796 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -24.689 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -95.515917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.515917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.515917 (E_RNA) where: Base-Base interactions energy: -40.689 where: short stacking energy: -25.056 Base-Backbone interact. energy: -0.069 local terms energy: -54.757570 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -4.287 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -80.626538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.626538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.626538 (E_RNA) where: Base-Base interactions energy: -30.548 where: short stacking energy: -19.781 Base-Backbone interact. energy: -0.269 local terms energy: -49.809251 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: 1.529 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: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -80.003973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.003973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.003973 (E_RNA) where: Base-Base interactions energy: -28.312 where: short stacking energy: -28.312 Base-Backbone interact. energy: -0.126 local terms energy: -51.565688 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: 0.743 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -284.188763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.188763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.188763 (E_RNA) where: Base-Base interactions energy: -183.744 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.375 local terms energy: -100.069906 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -27.474 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -276.975947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.975947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.975947 (E_RNA) where: Base-Base interactions energy: -191.349 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.061 local terms energy: -85.566227 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -23.642 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: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -270.829545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.829545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.829545 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -75.325 Base-Backbone interact. energy: -0.017 local terms energy: -89.008450 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -23.536 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -260.830327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.830327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.830327 (E_RNA) where: Base-Base interactions energy: -174.376 where: short stacking energy: -74.812 Base-Backbone interact. energy: 0.685 local terms energy: -87.139180 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -24.640 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: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -271.114590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.114590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.114590 (E_RNA) where: Base-Base interactions energy: -187.411 where: short stacking energy: -75.871 Base-Backbone interact. energy: -0.016 local terms energy: -83.688364 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -24.237 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -250.967710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.967710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.967710 (E_RNA) where: Base-Base interactions energy: -179.069 where: short stacking energy: -68.372 Base-Backbone interact. energy: -0.248 local terms energy: -71.650429 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -20.467 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: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -254.433711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.433711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.433711 (E_RNA) where: Base-Base interactions energy: -170.940 where: short stacking energy: -72.284 Base-Backbone interact. energy: -0.259 local terms energy: -83.235012 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -25.621 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: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -100.831425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.831425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.831425 (E_RNA) where: Base-Base interactions energy: -40.737 where: short stacking energy: -32.988 Base-Backbone interact. energy: 0.530 local terms energy: -60.623769 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -5.361 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -94.651451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.651451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.651451 (E_RNA) where: Base-Base interactions energy: -40.402 where: short stacking energy: -38.644 Base-Backbone interact. energy: 1.968 local terms energy: -56.217253 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -7.833 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: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -79.151103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.151103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.151103 (E_RNA) where: Base-Base interactions energy: -17.496 where: short stacking energy: -14.601 Base-Backbone interact. energy: -0.012 local terms energy: -61.643608 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -4.291 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: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -282.385435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.385435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.385435 (E_RNA) where: Base-Base interactions energy: -192.980 where: short stacking energy: -85.931 Base-Backbone interact. energy: -0.320 local terms energy: -89.084518 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -25.494 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: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -260.665793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.665793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.665793 (E_RNA) where: Base-Base interactions energy: -170.086 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.117 local terms energy: -90.462306 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -16.016 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: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -265.113667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.113667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.113667 (E_RNA) where: Base-Base interactions energy: -183.423 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.179 local terms energy: -81.511746 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -21.306 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: 223 Temperature: 1.050000 Total energy: -255.324170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.324170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.324170 (E_RNA) where: Base-Base interactions energy: -169.741 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.649 local terms energy: -84.934136 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -22.033 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -237.014460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.014460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.014460 (E_RNA) where: Base-Base interactions energy: -156.993 where: short stacking energy: -58.497 Base-Backbone interact. energy: 0.219 local terms energy: -80.240768 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -16.727 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -253.679590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.679590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.679590 (E_RNA) where: Base-Base interactions energy: -175.674 where: short stacking energy: -68.508 Base-Backbone interact. energy: -0.012 local terms energy: -77.993734 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -19.956 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: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -221.593248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.593248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.593248 (E_RNA) where: Base-Base interactions energy: -148.548 where: short stacking energy: -59.701 Base-Backbone interact. energy: -0.286 local terms energy: -72.759660 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -17.076 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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -87.155711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.155711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.155711 (E_RNA) where: Base-Base interactions energy: -36.359 where: short stacking energy: -17.215 Base-Backbone interact. energy: -0.444 local terms energy: -50.352909 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: 0.468 tors. eta vs tors. theta energy: -2.812 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -89.269571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.269571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.269571 (E_RNA) where: Base-Base interactions energy: -34.528 where: short stacking energy: -28.452 Base-Backbone interact. energy: -0.094 local terms energy: -54.648241 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -0.606 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -79.629693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.629693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.629693 (E_RNA) where: Base-Base interactions energy: -22.158 where: short stacking energy: -22.158 Base-Backbone interact. energy: -0.236 local terms energy: -57.236185 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -2.086 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: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -268.655336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.655336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.655336 (E_RNA) where: Base-Base interactions energy: -188.207 where: short stacking energy: -75.845 Base-Backbone interact. energy: -0.011 local terms energy: -80.436858 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -21.418 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: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -273.733880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.733880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.733880 (E_RNA) where: Base-Base interactions energy: -191.606 where: short stacking energy: -77.532 Base-Backbone interact. energy: -0.019 local terms energy: -82.108084 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -22.986 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: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -276.001495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.001495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.001495 (E_RNA) where: Base-Base interactions energy: -189.555 where: short stacking energy: -78.463 Base-Backbone interact. energy: -0.010 local terms energy: -86.436280 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -24.055 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -270.014881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.014881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.014881 (E_RNA) where: Base-Base interactions energy: -183.813 where: short stacking energy: -71.769 Base-Backbone interact. energy: -0.085 local terms energy: -86.116281 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -10.446 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: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -257.764965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.764965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.764965 (E_RNA) where: Base-Base interactions energy: -185.486 where: short stacking energy: -73.573 Base-Backbone interact. energy: -0.419 local terms energy: -71.860299 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -14.034 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -252.341371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.341371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.341371 (E_RNA) where: Base-Base interactions energy: -172.139 where: short stacking energy: -80.077 Base-Backbone interact. energy: -0.016 local terms energy: -80.186344 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -21.836 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: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -222.858812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.858812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.858812 (E_RNA) where: Base-Base interactions energy: -151.968 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.423 local terms energy: -70.467621 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -17.407 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -93.677832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.677832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.677832 (E_RNA) where: Base-Base interactions energy: -40.903 where: short stacking energy: -33.438 Base-Backbone interact. energy: -0.200 local terms energy: -52.575208 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -3.521 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: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -95.720350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.720350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.720350 (E_RNA) where: Base-Base interactions energy: -47.609 where: short stacking energy: -32.714 Base-Backbone interact. energy: 0.800 local terms energy: -48.910785 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: 2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -94.455539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.455539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.455539 (E_RNA) where: Base-Base interactions energy: -36.830 where: short stacking energy: -36.830 Base-Backbone interact. energy: -0.176 local terms energy: -57.449620 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: 1.124 tors. eta vs tors. theta energy: -10.736 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -282.965396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.965396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.965396 (E_RNA) where: Base-Base interactions energy: -189.653 where: short stacking energy: -74.574 Base-Backbone interact. energy: -0.016 local terms energy: -93.296947 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -24.312 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: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -268.873672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.873672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.873672 (E_RNA) where: Base-Base interactions energy: -177.659 where: short stacking energy: -71.011 Base-Backbone interact. energy: -0.001 local terms energy: -91.213307 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -24.021 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -271.426647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.426647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.426647 (E_RNA) where: Base-Base interactions energy: -186.073 where: short stacking energy: -79.868 Base-Backbone interact. energy: 1.382 local terms energy: -86.735711 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -23.486 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: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -248.983043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.983043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.983043 (E_RNA) where: Base-Base interactions energy: -167.568 where: short stacking energy: -67.367 Base-Backbone interact. energy: -0.009 local terms energy: -81.405934 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -18.125 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -263.056522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.056522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.056522 (E_RNA) where: Base-Base interactions energy: -187.445 where: short stacking energy: -76.325 Base-Backbone interact. energy: -0.001 local terms energy: -75.610549 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -23.249 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -256.077318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.077318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.077318 (E_RNA) where: Base-Base interactions energy: -174.607 where: short stacking energy: -72.670 Base-Backbone interact. energy: -0.100 local terms energy: -81.370034 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -22.976 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -228.606434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.606434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.606434 (E_RNA) where: Base-Base interactions energy: -154.697 where: short stacking energy: -61.035 Base-Backbone interact. energy: -0.011 local terms energy: -73.899201 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -13.517 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: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -92.805805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.805805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.805805 (E_RNA) where: Base-Base interactions energy: -26.728 where: short stacking energy: -23.951 Base-Backbone interact. energy: -0.205 local terms energy: -65.872431 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -4.809 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: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -92.881738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.881738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.881738 (E_RNA) where: Base-Base interactions energy: -45.362 where: short stacking energy: -18.562 Base-Backbone interact. energy: -0.190 local terms energy: -47.329308 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: 2.486 tors. eta vs tors. theta energy: -1.867 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: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -86.197210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.197210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.197210 (E_RNA) where: Base-Base interactions energy: -33.893 where: short stacking energy: -29.614 Base-Backbone interact. energy: -0.106 local terms energy: -52.197352 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -0.839 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: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -286.882788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.882788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.882788 (E_RNA) where: Base-Base interactions energy: -200.094 where: short stacking energy: -84.352 Base-Backbone interact. energy: -0.718 local terms energy: -86.070652 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -12.469 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -278.235355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.235355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.235355 (E_RNA) where: Base-Base interactions energy: -190.026 where: short stacking energy: -78.336 Base-Backbone interact. energy: 0.702 local terms energy: -88.911164 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -24.117 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -270.426398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.426398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.426398 (E_RNA) where: Base-Base interactions energy: -187.168 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.004 local terms energy: -83.254000 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -25.189 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: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -257.094403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.094403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.094403 (E_RNA) where: Base-Base interactions energy: -175.589 where: short stacking energy: -78.301 Base-Backbone interact. energy: -0.637 local terms energy: -80.868219 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -21.229 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -264.791621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.791621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.791621 (E_RNA) where: Base-Base interactions energy: -182.706 where: short stacking energy: -77.057 Base-Backbone interact. energy: -0.035 local terms energy: -82.050732 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -23.870 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: 226 Temperature: 1.150000 Total energy: -243.947303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.947303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.947303 (E_RNA) where: Base-Base interactions energy: -163.255 where: short stacking energy: -67.754 Base-Backbone interact. energy: -0.020 local terms energy: -80.672292 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -18.269 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: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -232.578498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.578498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.578498 (E_RNA) where: Base-Base interactions energy: -155.801 where: short stacking energy: -67.564 Base-Backbone interact. energy: -0.042 local terms energy: -76.735866 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -9.747 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -87.806972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.806972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.806972 (E_RNA) where: Base-Base interactions energy: -32.960 where: short stacking energy: -32.960 Base-Backbone interact. energy: 2.517 local terms energy: -57.363777 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -7.195 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: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -95.734170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.734170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.734170 (E_RNA) where: Base-Base interactions energy: -41.678 where: short stacking energy: -35.424 Base-Backbone interact. energy: -0.083 local terms energy: -53.973422 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -3.936 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: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -87.599191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.599191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.599191 (E_RNA) where: Base-Base interactions energy: -32.083 where: short stacking energy: -18.092 Base-Backbone interact. energy: -0.245 local terms energy: -55.270888 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -9.430 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -4.346 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: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -282.392508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.392508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.392508 (E_RNA) where: Base-Base interactions energy: -191.933 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.003 local terms energy: -90.456369 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -24.532 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -268.929022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.929022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.929022 (E_RNA) where: Base-Base interactions energy: -185.204 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.105 local terms energy: -83.620148 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -277.816005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.816005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.816005 (E_RNA) where: Base-Base interactions energy: -187.773 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.001 local terms energy: -90.041870 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -25.657 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -262.943807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.943807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.943807 (E_RNA) where: Base-Base interactions energy: -184.286 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.204 local terms energy: -78.453548 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -21.516 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: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -251.828456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.828456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.828456 (E_RNA) where: Base-Base interactions energy: -169.999 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.661 local terms energy: -81.168602 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -21.397 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -260.075139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.075139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.075139 (E_RNA) where: Base-Base interactions energy: -183.623 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.124 local terms energy: -76.328067 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -21.550 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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -234.004438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.004438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.004438 (E_RNA) where: Base-Base interactions energy: -161.293 where: short stacking energy: -64.141 Base-Backbone interact. energy: -0.134 local terms energy: -72.577717 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -20.608 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -93.950227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.950227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.950227 (E_RNA) where: Base-Base interactions energy: -32.036 where: short stacking energy: -31.629 Base-Backbone interact. energy: -0.089 local terms energy: -61.824795 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -6.312 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: 227 Temperature: 1.300000 Total energy: -85.998773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.998773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.998773 (E_RNA) where: Base-Base interactions energy: -30.629 where: short stacking energy: -27.999 Base-Backbone interact. energy: -0.189 local terms energy: -55.181501 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: 0.687 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: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -95.010063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.010063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.010063 (E_RNA) where: Base-Base interactions energy: -34.162 where: short stacking energy: -20.487 Base-Backbone interact. energy: -0.374 local terms energy: -60.474619 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -10.945 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -280.357724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.357724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.357724 (E_RNA) where: Base-Base interactions energy: -191.043 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.002 local terms energy: -89.313354 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -25.048 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -279.131551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.131551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.131551 (E_RNA) where: Base-Base interactions energy: -183.671 where: short stacking energy: -79.947 Base-Backbone interact. energy: -0.041 local terms energy: -95.419558 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -24.656 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: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -276.270827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.270827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.270827 (E_RNA) where: Base-Base interactions energy: -188.982 where: short stacking energy: -75.011 Base-Backbone interact. energy: -0.002 local terms energy: -87.287041 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -26.847 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -263.071506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.071506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.071506 (E_RNA) where: Base-Base interactions energy: -176.809 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.096 local terms energy: -86.166727 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -22.150 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -250.662159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.662159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.662159 (E_RNA) where: Base-Base interactions energy: -174.985 where: short stacking energy: -72.950 Base-Backbone interact. energy: -0.068 local terms energy: -75.609911 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -22.102 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -252.714734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.714734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.714734 (E_RNA) where: Base-Base interactions energy: -178.400 where: short stacking energy: -66.217 Base-Backbone interact. energy: -0.044 local terms energy: -74.270398 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -16.526 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: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -240.099256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.099256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.099256 (E_RNA) where: Base-Base interactions energy: -163.371 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.159 local terms energy: -76.569059 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -20.048 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: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -81.272408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.272408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.272408 (E_RNA) where: Base-Base interactions energy: -31.022 where: short stacking energy: -30.464 Base-Backbone interact. energy: -0.039 local terms energy: -50.211250 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -9.606 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: 0.129 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -94.631666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.631666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.631666 (E_RNA) where: Base-Base interactions energy: -36.309 where: short stacking energy: -18.462 Base-Backbone interact. energy: -0.620 local terms energy: -57.701881 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -2.469 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: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -76.779809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.779809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.779809 (E_RNA) where: Base-Base interactions energy: -27.410 where: short stacking energy: -27.410 Base-Backbone interact. energy: -0.129 local terms energy: -49.240821 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -2.528 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: 229 Temperature: 0.900000 Total energy: -280.382948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.382948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.382948 (E_RNA) where: Base-Base interactions energy: -193.788 where: short stacking energy: -83.125 Base-Backbone interact. energy: 0.158 local terms energy: -86.753027 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -26.119 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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -277.923932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.923932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.923932 (E_RNA) where: Base-Base interactions energy: -181.766 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.070 local terms energy: -96.088197 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -27.675 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: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -265.770135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.770135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.770135 (E_RNA) where: Base-Base interactions energy: -181.176 where: short stacking energy: -75.673 Base-Backbone interact. energy: -0.004 local terms energy: -84.590488 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -20.743 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: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -262.884344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.884344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.884344 (E_RNA) where: Base-Base interactions energy: -189.010 where: short stacking energy: -75.647 Base-Backbone interact. energy: 0.594 local terms energy: -74.468567 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -10.779 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -252.368652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.368652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.368652 (E_RNA) where: Base-Base interactions energy: -181.470 where: short stacking energy: -68.442 Base-Backbone interact. energy: 0.411 local terms energy: -71.309091 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -18.377 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: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -248.922529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.922529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.922529 (E_RNA) where: Base-Base interactions energy: -184.835 where: short stacking energy: -70.942 Base-Backbone interact. energy: 0.867 local terms energy: -64.954324 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -2.695 tors. eta vs tors. theta energy: -22.910 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -242.232741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.232741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.232741 (E_RNA) where: Base-Base interactions energy: -163.324 where: short stacking energy: -62.821 Base-Backbone interact. energy: 0.322 local terms energy: -79.231439 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -19.196 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -94.272501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.272501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.272501 (E_RNA) where: Base-Base interactions energy: -33.536 where: short stacking energy: -23.698 Base-Backbone interact. energy: -0.843 local terms energy: -59.893451 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -0.244 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -91.816137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.816137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.816137 (E_RNA) where: Base-Base interactions energy: -27.619 where: short stacking energy: -27.619 Base-Backbone interact. energy: -0.118 local terms energy: -64.079197 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -9.414 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: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -87.551929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.551929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.551929 (E_RNA) where: Base-Base interactions energy: -31.230 where: short stacking energy: -29.498 Base-Backbone interact. energy: 0.022 local terms energy: -56.343853 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -9.039 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -284.163628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.163628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.163628 (E_RNA) where: Base-Base interactions energy: -195.156 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.002 local terms energy: -89.005609 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -25.683 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -279.890828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.890828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.890828 (E_RNA) where: Base-Base interactions energy: -193.802 where: short stacking energy: -80.430 Base-Backbone interact. energy: -0.015 local terms energy: -86.074283 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -25.305 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: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -266.231626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.231626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.231626 (E_RNA) where: Base-Base interactions energy: -185.161 where: short stacking energy: -73.577 Base-Backbone interact. energy: -0.008 local terms energy: -81.062501 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -23.522 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -271.513402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.513402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.513402 (E_RNA) where: Base-Base interactions energy: -186.981 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.321 local terms energy: -84.211922 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -251.512713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.512713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.512713 (E_RNA) where: Base-Base interactions energy: -171.108 where: short stacking energy: -71.584 Base-Backbone interact. energy: -0.083 local terms energy: -80.321059 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -17.844 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: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -264.943855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.943855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.943855 (E_RNA) where: Base-Base interactions energy: -182.105 where: short stacking energy: -72.863 Base-Backbone interact. energy: -0.017 local terms energy: -82.822549 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -23.786 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -240.820227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.820227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.820227 (E_RNA) where: Base-Base interactions energy: -166.432 where: short stacking energy: -62.346 Base-Backbone interact. energy: -0.076 local terms energy: -74.312152 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -16.845 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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -87.167398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.167398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.167398 (E_RNA) where: Base-Base interactions energy: -33.715 where: short stacking energy: -33.715 Base-Backbone interact. energy: 2.262 local terms energy: -55.713894 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -2.172 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: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -86.749627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.749627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.749627 (E_RNA) where: Base-Base interactions energy: -33.232 where: short stacking energy: -33.232 Base-Backbone interact. energy: -0.115 local terms energy: -53.402090 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -4.035 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: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -87.300955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.300955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.300955 (E_RNA) where: Base-Base interactions energy: -42.146 where: short stacking energy: -20.617 Base-Backbone interact. energy: -0.210 local terms energy: -44.945424 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -1.820 tors. eta vs tors. theta energy: 0.831 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -282.322096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.322096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.322096 (E_RNA) where: Base-Base interactions energy: -188.313 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.057 local terms energy: -93.951648 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -24.679 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: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -278.026340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.026340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.026340 (E_RNA) where: Base-Base interactions energy: -187.360 where: short stacking energy: -72.855 Base-Backbone interact. energy: -0.003 local terms energy: -90.663628 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -259.586966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.586966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.586966 (E_RNA) where: Base-Base interactions energy: -173.880 where: short stacking energy: -77.508 Base-Backbone interact. energy: -0.085 local terms energy: -85.621737 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -23.620 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: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -258.458420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.458420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.458420 (E_RNA) where: Base-Base interactions energy: -178.678 where: short stacking energy: -73.325 Base-Backbone interact. energy: -0.049 local terms energy: -79.731872 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -22.901 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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -279.015251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.015251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.015251 (E_RNA) where: Base-Base interactions energy: -190.529 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.001 local terms energy: -88.485824 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -24.624 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -250.152444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.152444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.152444 (E_RNA) where: Base-Base interactions energy: -169.399 where: short stacking energy: -70.755 Base-Backbone interact. energy: -0.007 local terms energy: -80.746858 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -18.128 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: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -240.024980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.024980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.024980 (E_RNA) where: Base-Base interactions energy: -167.256 where: short stacking energy: -64.812 Base-Backbone interact. energy: -0.310 local terms energy: -72.458539 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -7.877 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: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -92.448940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.448940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.448940 (E_RNA) where: Base-Base interactions energy: -33.386 where: short stacking energy: -27.274 Base-Backbone interact. energy: -0.640 local terms energy: -58.422516 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -1.779 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -81.206579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.206579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.206579 (E_RNA) where: Base-Base interactions energy: -26.875 where: short stacking energy: -26.875 Base-Backbone interact. energy: -0.145 local terms energy: -54.186306 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -1.969 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -95.235199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.235199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.235199 (E_RNA) where: Base-Base interactions energy: -44.236 where: short stacking energy: -29.906 Base-Backbone interact. energy: 0.303 local terms energy: -51.302575 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -8.200 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: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -286.254936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.254936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.254936 (E_RNA) where: Base-Base interactions energy: -193.763 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.002 local terms energy: -92.490308 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -22.916 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: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -272.560608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.560608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.560608 (E_RNA) where: Base-Base interactions energy: -188.653 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.383 local terms energy: -83.524271 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -23.174 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: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -284.285829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.285829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.285829 (E_RNA) where: Base-Base interactions energy: -196.777 where: short stacking energy: -84.533 Base-Backbone interact. energy: -0.000 local terms energy: -87.508199 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -23.565 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -262.626446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.626446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.626446 (E_RNA) where: Base-Base interactions energy: -185.326 where: short stacking energy: -74.566 Base-Backbone interact. energy: -0.438 local terms energy: -76.862379 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -22.443 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -260.991695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.991695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.991695 (E_RNA) where: Base-Base interactions energy: -174.526 where: short stacking energy: -71.547 Base-Backbone interact. energy: -0.002 local terms energy: -86.463091 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -22.300 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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -247.731442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.731442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.731442 (E_RNA) where: Base-Base interactions energy: -169.492 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.578 local terms energy: -77.661123 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -9.335 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -237.622904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.622904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.622904 (E_RNA) where: Base-Base interactions energy: -168.784 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.103 local terms energy: -68.736101 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -7.983 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: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -100.367468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.367468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.367468 (E_RNA) where: Base-Base interactions energy: -48.769 where: short stacking energy: -40.897 Base-Backbone interact. energy: -0.044 local terms energy: -51.554249 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -7.723 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -5.761 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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -92.128038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.128038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.128038 (E_RNA) where: Base-Base interactions energy: -48.084 where: short stacking energy: -43.270 Base-Backbone interact. energy: 1.244 local terms energy: -45.288091 where: bonds (distance) C4'-P energy: -9.197 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -5.845 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -101.057370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.057370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.057370 (E_RNA) where: Base-Base interactions energy: -40.736 where: short stacking energy: -37.591 Base-Backbone interact. energy: 0.778 local terms energy: -61.098881 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -7.118 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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -280.013777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.013777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.013777 (E_RNA) where: Base-Base interactions energy: -189.534 where: short stacking energy: -81.433 Base-Backbone interact. energy: 0.570 local terms energy: -91.049761 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -275.196046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.196046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.196046 (E_RNA) where: Base-Base interactions energy: -186.902 where: short stacking energy: -76.432 Base-Backbone interact. energy: 1.387 local terms energy: -89.680987 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -274.716017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.716017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.716017 (E_RNA) where: Base-Base interactions energy: -192.924 where: short stacking energy: -80.330 Base-Backbone interact. energy: -0.001 local terms energy: -81.790851 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -24.137 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -256.891798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.891798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.891798 (E_RNA) where: Base-Base interactions energy: -174.106 where: short stacking energy: -76.733 Base-Backbone interact. energy: -0.608 local terms energy: -82.177741 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -17.901 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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -255.630117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.630117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.630117 (E_RNA) where: Base-Base interactions energy: -182.402 where: short stacking energy: -71.557 Base-Backbone interact. energy: 0.406 local terms energy: -73.633997 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -21.318 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: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -234.273315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.273315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.273315 (E_RNA) where: Base-Base interactions energy: -167.390 where: short stacking energy: -59.513 Base-Backbone interact. energy: -0.048 local terms energy: -66.835333 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -13.311 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: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -243.135172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.135172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.135172 (E_RNA) where: Base-Base interactions energy: -169.355 where: short stacking energy: -73.820 Base-Backbone interact. energy: -0.110 local terms energy: -73.669518 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -8.264 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: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -85.682132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.682132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.682132 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.179 local terms energy: -63.250642 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -3.376 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -90.212573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.212573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.212573 (E_RNA) where: Base-Base interactions energy: -43.572 where: short stacking energy: -28.903 Base-Backbone interact. energy: 0.312 local terms energy: -46.952535 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: 0.706 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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -77.217254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.217254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.217254 (E_RNA) where: Base-Base interactions energy: -28.444 where: short stacking energy: -27.456 Base-Backbone interact. energy: -0.233 local terms energy: -48.540639 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -2.917 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: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -276.271398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.271398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.271398 (E_RNA) where: Base-Base interactions energy: -184.647 where: short stacking energy: -76.368 Base-Backbone interact. energy: -1.270 local terms energy: -90.354433 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -24.903 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -258.203891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.203891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.203891 (E_RNA) where: Base-Base interactions energy: -168.796 where: short stacking energy: -66.184 Base-Backbone interact. energy: -0.266 local terms energy: -89.142209 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -273.842170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.842170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.842170 (E_RNA) where: Base-Base interactions energy: -190.011 where: short stacking energy: -80.272 Base-Backbone interact. energy: -0.003 local terms energy: -83.828156 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -24.205 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: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -260.782658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.782658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.782658 (E_RNA) where: Base-Base interactions energy: -173.455 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.808 local terms energy: -86.519471 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -17.862 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: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -239.221526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.221526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.221526 (E_RNA) where: Base-Base interactions energy: -165.179 where: short stacking energy: -61.069 Base-Backbone interact. energy: -0.105 local terms energy: -73.937211 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -19.884 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -256.238138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.238138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.238138 (E_RNA) where: Base-Base interactions energy: -177.601 where: short stacking energy: -71.122 Base-Backbone interact. energy: -0.700 local terms energy: -77.937719 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -20.967 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: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -243.382825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.382825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.382825 (E_RNA) where: Base-Base interactions energy: -162.280 where: short stacking energy: -64.746 Base-Backbone interact. energy: 0.456 local terms energy: -81.558984 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -20.161 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: 234 Temperature: 1.250000 Total energy: -103.879145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.879145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.879145 (E_RNA) where: Base-Base interactions energy: -33.408 where: short stacking energy: -33.114 Base-Backbone interact. energy: -0.058 local terms energy: -70.413936 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -10.337 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -86.511061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.511061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.511061 (E_RNA) where: Base-Base interactions energy: -31.184 where: short stacking energy: -19.421 Base-Backbone interact. energy: 0.116 local terms energy: -55.443661 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: 3.088 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: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -80.849861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.849861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.849861 (E_RNA) where: Base-Base interactions energy: -23.828 where: short stacking energy: -23.828 Base-Backbone interact. energy: 0.056 local terms energy: -57.077970 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: 0.700 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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -281.778546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.778546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.778546 (E_RNA) where: Base-Base interactions energy: -197.611 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.306 local terms energy: -83.861900 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -25.317 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -280.490650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.490650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.490650 (E_RNA) where: Base-Base interactions energy: -192.012 where: short stacking energy: -81.161 Base-Backbone interact. energy: -0.011 local terms energy: -88.467616 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -24.068 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: 235 Temperature: 1.000000 Total energy: -275.846971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.846971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.846971 (E_RNA) where: Base-Base interactions energy: -186.103 where: short stacking energy: -78.336 Base-Backbone interact. energy: -0.609 local terms energy: -89.135046 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -26.169 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: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -258.716565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.716565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.716565 (E_RNA) where: Base-Base interactions energy: -176.989 where: short stacking energy: -70.073 Base-Backbone interact. energy: -0.019 local terms energy: -81.708524 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -20.815 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -257.155861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.155861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.155861 (E_RNA) where: Base-Base interactions energy: -172.236 where: short stacking energy: -68.668 Base-Backbone interact. energy: 0.761 local terms energy: -85.680842 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -23.487 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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -253.228063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.228063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.228063 (E_RNA) where: Base-Base interactions energy: -179.636 where: short stacking energy: -77.953 Base-Backbone interact. energy: -0.010 local terms energy: -73.581534 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -25.028 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -239.908395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.908395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.908395 (E_RNA) where: Base-Base interactions energy: -161.920 where: short stacking energy: -70.323 Base-Backbone interact. energy: -0.186 local terms energy: -77.801863 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -19.971 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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -101.224290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.224290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.224290 (E_RNA) where: Base-Base interactions energy: -34.569 where: short stacking energy: -32.374 Base-Backbone interact. energy: -0.459 local terms energy: -66.196459 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -5.689 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: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -86.462907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.462907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.462907 (E_RNA) where: Base-Base interactions energy: -29.009 where: short stacking energy: -27.482 Base-Backbone interact. energy: -0.252 local terms energy: -57.201422 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -1.057 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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -84.213259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.213259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.213259 (E_RNA) where: Base-Base interactions energy: -38.446 where: short stacking energy: -24.246 Base-Backbone interact. energy: 0.184 local terms energy: -45.951581 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -5.393 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -278.947839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.947839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.947839 (E_RNA) where: Base-Base interactions energy: -196.195 where: short stacking energy: -84.052 Base-Backbone interact. energy: 0.028 local terms energy: -82.780960 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -23.314 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: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -281.530464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.530464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.530464 (E_RNA) where: Base-Base interactions energy: -188.313 where: short stacking energy: -81.211 Base-Backbone interact. energy: -0.239 local terms energy: -92.978853 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -23.887 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: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -273.674736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.674736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.674736 (E_RNA) where: Base-Base interactions energy: -183.017 where: short stacking energy: -72.273 Base-Backbone interact. energy: 0.345 local terms energy: -91.002699 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -23.174 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -257.678536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.678536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.678536 (E_RNA) where: Base-Base interactions energy: -176.808 where: short stacking energy: -74.841 Base-Backbone interact. energy: -0.597 local terms energy: -80.273430 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -18.366 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -260.760399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.760399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.760399 (E_RNA) where: Base-Base interactions energy: -179.634 where: short stacking energy: -74.112 Base-Backbone interact. energy: -0.001 local terms energy: -81.124589 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -22.331 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: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -250.786717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.786717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.786717 (E_RNA) where: Base-Base interactions energy: -177.034 where: short stacking energy: -72.319 Base-Backbone interact. energy: -0.002 local terms energy: -73.751115 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -21.531 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -250.819380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.819380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.819380 (E_RNA) where: Base-Base interactions energy: -182.745 where: short stacking energy: -71.350 Base-Backbone interact. energy: -0.066 local terms energy: -68.007626 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -21.255 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: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -103.928929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.928929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.928929 (E_RNA) where: Base-Base interactions energy: -44.914 where: short stacking energy: -44.714 Base-Backbone interact. energy: -0.311 local terms energy: -58.704040 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -4.596 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -84.707742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.707742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.707742 (E_RNA) where: Base-Base interactions energy: -31.697 where: short stacking energy: -31.697 Base-Backbone interact. energy: -0.373 local terms energy: -52.636938 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: 0.864 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: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -79.113063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.113063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.113063 (E_RNA) where: Base-Base interactions energy: -31.585 where: short stacking energy: -25.934 Base-Backbone interact. energy: -0.432 local terms energy: -47.095729 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: 1.339 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: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -276.490531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.490531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.490531 (E_RNA) where: Base-Base interactions energy: -192.235 where: short stacking energy: -75.565 Base-Backbone interact. energy: -0.003 local terms energy: -84.252940 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -21.681 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -271.667704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.667704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.667704 (E_RNA) where: Base-Base interactions energy: -187.492 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.001 local terms energy: -84.175274 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.867 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -279.127069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.127069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.127069 (E_RNA) where: Base-Base interactions energy: -193.800 where: short stacking energy: -81.684 Base-Backbone interact. energy: 3.481 local terms energy: -88.807106 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -24.158 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: 237 Temperature: 1.050000 Total energy: -262.843696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.843696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.843696 (E_RNA) where: Base-Base interactions energy: -177.151 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.002 local terms energy: -85.691225 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -25.376 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -255.180971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.180971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.180971 (E_RNA) where: Base-Base interactions energy: -176.992 where: short stacking energy: -74.575 Base-Backbone interact. energy: -0.003 local terms energy: -78.186043 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -10.733 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -252.822368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.822368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.822368 (E_RNA) where: Base-Base interactions energy: -174.728 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.299 local terms energy: -77.795249 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -7.276 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: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -236.594154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.594154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.594154 (E_RNA) where: Base-Base interactions energy: -157.861 where: short stacking energy: -64.240 Base-Backbone interact. energy: -0.884 local terms energy: -77.849407 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -18.457 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -96.732821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.732821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.732821 (E_RNA) where: Base-Base interactions energy: -38.117 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.384 local terms energy: -58.231576 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -0.800 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -85.063763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.063763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.063763 (E_RNA) where: Base-Base interactions energy: -28.756 where: short stacking energy: -25.307 Base-Backbone interact. energy: 0.216 local terms energy: -56.523386 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -3.060 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -80.628791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.628791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.628791 (E_RNA) where: Base-Base interactions energy: -20.433 where: short stacking energy: -20.433 Base-Backbone interact. energy: -0.179 local terms energy: -60.016212 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -9.737 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -276.578961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.578961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.578961 (E_RNA) where: Base-Base interactions energy: -188.629 where: short stacking energy: -74.988 Base-Backbone interact. energy: -0.157 local terms energy: -87.793048 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -22.236 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -282.398990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.398990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.398990 (E_RNA) where: Base-Base interactions energy: -192.452 where: short stacking energy: -83.343 Base-Backbone interact. energy: -0.079 local terms energy: -89.867433 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -24.867 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -275.617743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.617743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.617743 (E_RNA) where: Base-Base interactions energy: -190.664 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.002 local terms energy: -84.952169 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -23.059 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: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -261.667158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.667158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.667158 (E_RNA) where: Base-Base interactions energy: -174.106 where: short stacking energy: -76.560 Base-Backbone interact. energy: -0.540 local terms energy: -87.021215 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -25.893 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -253.976905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.976905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.976905 (E_RNA) where: Base-Base interactions energy: -178.899 where: short stacking energy: -72.936 Base-Backbone interact. energy: -0.208 local terms energy: -74.869903 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -19.140 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: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -250.333908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.333908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.333908 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -69.653 Base-Backbone interact. energy: -0.811 local terms energy: -66.908110 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -21.171 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -242.658313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.658313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.658313 (E_RNA) where: Base-Base interactions energy: -165.270 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.053 local terms energy: -77.335194 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -21.285 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: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -102.823932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.823932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.823932 (E_RNA) where: Base-Base interactions energy: -50.930 where: short stacking energy: -37.968 Base-Backbone interact. energy: 0.196 local terms energy: -52.090191 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -83.446386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.446386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.446386 (E_RNA) where: Base-Base interactions energy: -28.063 where: short stacking energy: -26.447 Base-Backbone interact. energy: -0.172 local terms energy: -55.212020 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -10.302 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -82.481992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.481992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.481992 (E_RNA) where: Base-Base interactions energy: -28.191 where: short stacking energy: -22.122 Base-Backbone interact. energy: -0.168 local terms energy: -54.122546 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -5.002 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -287.979815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.979815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.979815 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -84.416 Base-Backbone interact. energy: -0.526 local terms energy: -87.194221 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -27.459 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: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -275.682835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.682835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.682835 (E_RNA) where: Base-Base interactions energy: -189.661 where: short stacking energy: -80.100 Base-Backbone interact. energy: -0.294 local terms energy: -85.727832 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -22.409 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -279.068830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.068830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.068830 (E_RNA) where: Base-Base interactions energy: -184.917 where: short stacking energy: -82.403 Base-Backbone interact. energy: -0.519 local terms energy: -93.632859 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -26.534 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -263.902648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.902648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.902648 (E_RNA) where: Base-Base interactions energy: -176.496 where: short stacking energy: -73.021 Base-Backbone interact. energy: -0.042 local terms energy: -87.364155 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -20.741 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -253.645185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.645185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.645185 (E_RNA) where: Base-Base interactions energy: -179.262 where: short stacking energy: -76.315 Base-Backbone interact. energy: -0.037 local terms energy: -74.346076 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -25.652 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: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -240.068830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.068830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.068830 (E_RNA) where: Base-Base interactions energy: -156.836 where: short stacking energy: -66.807 Base-Backbone interact. energy: -0.011 local terms energy: -83.221505 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -22.541 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -247.516583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.516583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.516583 (E_RNA) where: Base-Base interactions energy: -168.757 where: short stacking energy: -65.315 Base-Backbone interact. energy: -0.424 local terms energy: -78.335633 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -99.583453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.583453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.583453 (E_RNA) where: Base-Base interactions energy: -47.052 where: short stacking energy: -44.770 Base-Backbone interact. energy: -0.200 local terms energy: -52.331306 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -5.064 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -88.388049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.388049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.388049 (E_RNA) where: Base-Base interactions energy: -38.207 where: short stacking energy: -33.894 Base-Backbone interact. energy: 0.037 local terms energy: -50.218885 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -0.494 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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -94.137300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.137300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.137300 (E_RNA) where: Base-Base interactions energy: -35.984 where: short stacking energy: -23.529 Base-Backbone interact. energy: 1.572 local terms energy: -59.725294 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -4.709 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -279.147619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.147619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.147619 (E_RNA) where: Base-Base interactions energy: -191.515 where: short stacking energy: -76.265 Base-Backbone interact. energy: -0.618 local terms energy: -87.014807 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -19.814 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -270.815633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.815633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.815633 (E_RNA) where: Base-Base interactions energy: -189.664 where: short stacking energy: -77.106 Base-Backbone interact. energy: 0.375 local terms energy: -81.526019 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -272.050211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.050211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.050211 (E_RNA) where: Base-Base interactions energy: -188.210 where: short stacking energy: -81.764 Base-Backbone interact. energy: -0.053 local terms energy: -83.787265 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -26.149 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: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -260.886815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.886815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.886815 (E_RNA) where: Base-Base interactions energy: -176.630 where: short stacking energy: -73.922 Base-Backbone interact. energy: -0.061 local terms energy: -84.195519 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -19.490 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -241.962055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.962055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.962055 (E_RNA) where: Base-Base interactions energy: -164.803 where: short stacking energy: -70.413 Base-Backbone interact. energy: -0.269 local terms energy: -76.890601 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -22.302 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -241.821389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.821389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.821389 (E_RNA) where: Base-Base interactions energy: -169.176 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.081 local terms energy: -72.564431 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -19.354 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -236.227193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.227193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.227193 (E_RNA) where: Base-Base interactions energy: -168.391 where: short stacking energy: -62.424 Base-Backbone interact. energy: -0.157 local terms energy: -67.679811 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -15.566 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: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -84.375764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.375764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.375764 (E_RNA) where: Base-Base interactions energy: -34.386 where: short stacking energy: -19.660 Base-Backbone interact. energy: -0.064 local terms energy: -49.925925 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: 4.138 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -85.847185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.847185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.847185 (E_RNA) where: Base-Base interactions energy: -28.124 where: short stacking energy: -22.438 Base-Backbone interact. energy: 0.722 local terms energy: -58.445386 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -6.710 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: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -90.624652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.624652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.624652 (E_RNA) where: Base-Base interactions energy: -37.431 where: short stacking energy: -25.571 Base-Backbone interact. energy: -0.465 local terms energy: -52.728452 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -3.105 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -280.244964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.244964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.244964 (E_RNA) where: Base-Base interactions energy: -192.928 where: short stacking energy: -74.516 Base-Backbone interact. energy: -0.042 local terms energy: -87.275167 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -22.418 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -271.538078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.538078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.538078 (E_RNA) where: Base-Base interactions energy: -183.883 where: short stacking energy: -73.337 Base-Backbone interact. energy: -0.417 local terms energy: -87.238502 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -23.195 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: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -265.037018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.037018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.037018 (E_RNA) where: Base-Base interactions energy: -183.947 where: short stacking energy: -75.890 Base-Backbone interact. energy: -0.005 local terms energy: -81.085684 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -23.995 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: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -260.059919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.059919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.059919 (E_RNA) where: Base-Base interactions energy: -173.054 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.006 local terms energy: -87.000741 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -261.278300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.278300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.278300 (E_RNA) where: Base-Base interactions energy: -185.242 where: short stacking energy: -72.247 Base-Backbone interact. energy: -0.940 local terms energy: -75.095533 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -18.495 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: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -249.392674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.392674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.392674 (E_RNA) where: Base-Base interactions energy: -172.644 where: short stacking energy: -59.990 Base-Backbone interact. energy: -0.304 local terms energy: -76.444634 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -19.841 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -248.343749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.343749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.343749 (E_RNA) where: Base-Base interactions energy: -176.255 where: short stacking energy: -66.060 Base-Backbone interact. energy: 0.270 local terms energy: -72.358524 where: bonds (distance) C4'-P energy: -8.812 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -20.012 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: 241 Temperature: 1.250000 Total energy: -100.228617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.228617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.228617 (E_RNA) where: Base-Base interactions energy: -46.246 where: short stacking energy: -40.891 Base-Backbone interact. energy: -0.741 local terms energy: -53.241954 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -4.390 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -6.137 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -104.644141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.644141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.644141 (E_RNA) where: Base-Base interactions energy: -51.699 where: short stacking energy: -34.947 Base-Backbone interact. energy: -0.115 local terms energy: -52.830284 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -2.403 tors. eta vs tors. theta energy: -6.818 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -87.269929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.269929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.269929 (E_RNA) where: Base-Base interactions energy: -35.977 where: short stacking energy: -18.511 Base-Backbone interact. energy: -0.418 local terms energy: -50.874853 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -11.431 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: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -280.669930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.669930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.669930 (E_RNA) where: Base-Base interactions energy: -182.828 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.575 local terms energy: -97.266359 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -26.245 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: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -290.204067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.204067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.204067 (E_RNA) where: Base-Base interactions energy: -205.147 where: short stacking energy: -86.498 Base-Backbone interact. energy: -0.792 local terms energy: -84.265317 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -25.008 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -268.538143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.538143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.538143 (E_RNA) where: Base-Base interactions energy: -187.144 where: short stacking energy: -78.018 Base-Backbone interact. energy: -0.004 local terms energy: -81.389754 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -23.565 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -272.318520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.318520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.318520 (E_RNA) where: Base-Base interactions energy: -188.702 where: short stacking energy: -80.854 Base-Backbone interact. energy: -0.420 local terms energy: -83.196543 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -26.601 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -249.345160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.345160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.345160 (E_RNA) where: Base-Base interactions energy: -172.945 where: short stacking energy: -74.375 Base-Backbone interact. energy: -0.124 local terms energy: -76.275768 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -21.283 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: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -245.880715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.880715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.880715 (E_RNA) where: Base-Base interactions energy: -164.904 where: short stacking energy: -57.559 Base-Backbone interact. energy: -0.243 local terms energy: -80.733637 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -21.116 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -264.474323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.474323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.474323 (E_RNA) where: Base-Base interactions energy: -180.642 where: short stacking energy: -71.601 Base-Backbone interact. energy: -0.007 local terms energy: -83.824956 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -21.209 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -89.990859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.990859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.990859 (E_RNA) where: Base-Base interactions energy: -36.790 where: short stacking energy: -35.459 Base-Backbone interact. energy: -0.066 local terms energy: -53.134694 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -6.010 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -85.929669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.929669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.929669 (E_RNA) where: Base-Base interactions energy: -31.542 where: short stacking energy: -26.270 Base-Backbone interact. energy: 2.211 local terms energy: -56.598511 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -9.923 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -85.696959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.696959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.696959 (E_RNA) where: Base-Base interactions energy: -36.920 where: short stacking energy: -18.380 Base-Backbone interact. energy: -0.321 local terms energy: -48.455819 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -6.726 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -281.671891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.671891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.671891 (E_RNA) where: Base-Base interactions energy: -190.742 where: short stacking energy: -82.867 Base-Backbone interact. energy: -0.125 local terms energy: -90.804861 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -13.340 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: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -280.974009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.974009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.974009 (E_RNA) where: Base-Base interactions energy: -187.185 where: short stacking energy: -78.127 Base-Backbone interact. energy: -0.001 local terms energy: -93.788313 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -273.992733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.992733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.992733 (E_RNA) where: Base-Base interactions energy: -187.854 where: short stacking energy: -78.287 Base-Backbone interact. energy: 0.939 local terms energy: -87.077471 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -23.545 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -268.834042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.834042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.834042 (E_RNA) where: Base-Base interactions energy: -185.151 where: short stacking energy: -73.615 Base-Backbone interact. energy: -0.004 local terms energy: -83.678470 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -19.243 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -248.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.931302 (E_RNA) where: Base-Base interactions energy: -165.587 where: short stacking energy: -71.795 Base-Backbone interact. energy: -0.221 local terms energy: -83.123419 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -22.522 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: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -250.830754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.830754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.830754 (E_RNA) where: Base-Base interactions energy: -168.123 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.006 local terms energy: -82.701884 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -18.229 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: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -243.980215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.980215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.980215 (E_RNA) where: Base-Base interactions energy: -170.217 where: short stacking energy: -65.093 Base-Backbone interact. energy: 0.456 local terms energy: -74.219163 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -18.500 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -99.715663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.715663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.715663 (E_RNA) where: Base-Base interactions energy: -50.345 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.189 local terms energy: -49.181754 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -6.058 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -89.374390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.374390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.374390 (E_RNA) where: Base-Base interactions energy: -26.286 where: short stacking energy: -23.171 Base-Backbone interact. energy: -0.508 local terms energy: -62.580510 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -4.820 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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -88.203818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.203818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.203818 (E_RNA) where: Base-Base interactions energy: -32.059 where: short stacking energy: -21.633 Base-Backbone interact. energy: -0.318 local terms energy: -55.826743 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -4.276 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: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -284.829453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.829453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.829453 (E_RNA) where: Base-Base interactions energy: -192.954 where: short stacking energy: -82.646 Base-Backbone interact. energy: -0.122 local terms energy: -91.753765 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -23.199 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: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -280.427846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.427846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.427846 (E_RNA) where: Base-Base interactions energy: -192.445 where: short stacking energy: -77.577 Base-Backbone interact. energy: -0.000 local terms energy: -87.982229 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -21.593 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -269.757028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.757028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.757028 (E_RNA) where: Base-Base interactions energy: -186.839 where: short stacking energy: -73.068 Base-Backbone interact. energy: -0.007 local terms energy: -82.910640 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -21.942 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: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -277.179045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.179045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.179045 (E_RNA) where: Base-Base interactions energy: -186.205 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.378 local terms energy: -90.596067 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -22.952 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -271.553543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.553543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.553543 (E_RNA) where: Base-Base interactions energy: -183.620 where: short stacking energy: -74.728 Base-Backbone interact. energy: 1.036 local terms energy: -88.968872 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -22.939 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -247.020051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.020051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.020051 (E_RNA) where: Base-Base interactions energy: -162.315 where: short stacking energy: -69.296 Base-Backbone interact. energy: 0.219 local terms energy: -84.923248 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -21.439 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: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -237.596496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.596496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.596496 (E_RNA) where: Base-Base interactions energy: -168.291 where: short stacking energy: -70.404 Base-Backbone interact. energy: -0.224 local terms energy: -69.081374 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -17.209 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -101.415324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.415324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.415324 (E_RNA) where: Base-Base interactions energy: -55.823 where: short stacking energy: -25.662 Base-Backbone interact. energy: 0.080 local terms energy: -45.672407 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -6.546 flat angles P-C4'-P energy: -9.816 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: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -88.679787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.679787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.679787 (E_RNA) where: Base-Base interactions energy: -32.100 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.090 local terms energy: -56.490359 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -6.025 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: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -89.404068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.404068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.404068 (E_RNA) where: Base-Base interactions energy: -28.201 where: short stacking energy: -25.204 Base-Backbone interact. energy: 0.606 local terms energy: -61.809519 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -5.111 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: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -287.276916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.276916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.276916 (E_RNA) where: Base-Base interactions energy: -198.280 where: short stacking energy: -84.503 Base-Backbone interact. energy: 0.313 local terms energy: -89.309612 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -26.273 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -281.767768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.767768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.767768 (E_RNA) where: Base-Base interactions energy: -194.069 where: short stacking energy: -81.595 Base-Backbone interact. energy: -0.165 local terms energy: -87.534130 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -11.542 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -272.823678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.823678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.823678 (E_RNA) where: Base-Base interactions energy: -191.379 where: short stacking energy: -81.687 Base-Backbone interact. energy: 0.377 local terms energy: -81.822067 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -25.732 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -264.177077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.177077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.177077 (E_RNA) where: Base-Base interactions energy: -182.648 where: short stacking energy: -72.737 Base-Backbone interact. energy: -0.633 local terms energy: -80.895374 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -23.011 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: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -237.850557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.850557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.850557 (E_RNA) where: Base-Base interactions energy: -166.952 where: short stacking energy: -65.886 Base-Backbone interact. energy: 1.123 local terms energy: -72.021983 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -20.178 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -245.488888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.488888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.488888 (E_RNA) where: Base-Base interactions energy: -165.889 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.106 local terms energy: -79.493595 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.659 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -237.080073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.080073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.080073 (E_RNA) where: Base-Base interactions energy: -162.763 where: short stacking energy: -65.306 Base-Backbone interact. energy: 0.552 local terms energy: -74.869198 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -20.152 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -98.811165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.811165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.811165 (E_RNA) where: Base-Base interactions energy: -37.831 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.131 local terms energy: -60.848899 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -11.451 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -89.480702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.480702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.480702 (E_RNA) where: Base-Base interactions energy: -34.485 where: short stacking energy: -31.050 Base-Backbone interact. energy: -0.176 local terms energy: -54.819947 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -5.091 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -87.534357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.534357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.534357 (E_RNA) where: Base-Base interactions energy: -34.677 where: short stacking energy: -27.349 Base-Backbone interact. energy: -0.822 local terms energy: -52.035376 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -6.330 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -285.056455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.056455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.056455 (E_RNA) where: Base-Base interactions energy: -195.452 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.302 local terms energy: -89.302111 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -25.873 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: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -281.003794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.003794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.003794 (E_RNA) where: Base-Base interactions energy: -188.550 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.098 local terms energy: -92.356140 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -24.763 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -251.288746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.288746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.288746 (E_RNA) where: Base-Base interactions energy: -170.534 where: short stacking energy: -74.086 Base-Backbone interact. energy: -0.112 local terms energy: -80.643387 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -23.793 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -258.405348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.405348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.405348 (E_RNA) where: Base-Base interactions energy: -174.097 where: short stacking energy: -76.031 Base-Backbone interact. energy: 0.195 local terms energy: -84.503822 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -20.010 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: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -256.727835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.727835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.727835 (E_RNA) where: Base-Base interactions energy: -177.471 where: short stacking energy: -73.491 Base-Backbone interact. energy: 0.348 local terms energy: -79.604507 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -10.197 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -251.394496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.394496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.394496 (E_RNA) where: Base-Base interactions energy: -175.085 where: short stacking energy: -67.644 Base-Backbone interact. energy: -0.053 local terms energy: -76.256525 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -16.536 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: 246 Temperature: 1.200000 Total energy: -258.148395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.148395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.148395 (E_RNA) where: Base-Base interactions energy: -174.654 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.143 local terms energy: -83.351296 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -22.460 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: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -87.934056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.934056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.934056 (E_RNA) where: Base-Base interactions energy: -36.285 where: short stacking energy: -31.162 Base-Backbone interact. energy: -0.923 local terms energy: -50.725253 where: bonds (distance) C4'-P energy: -10.193 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -0.301 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -103.941429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.941429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.941429 (E_RNA) where: Base-Base interactions energy: -56.010 where: short stacking energy: -28.691 Base-Backbone interact. energy: 0.380 local terms energy: -48.311668 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -1.179 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -94.847861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.847861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.847861 (E_RNA) where: Base-Base interactions energy: -41.358 where: short stacking energy: -26.460 Base-Backbone interact. energy: -0.266 local terms energy: -53.224293 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -3.242 tors. eta vs tors. theta energy: -2.521 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -283.771358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.771358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.771358 (E_RNA) where: Base-Base interactions energy: -195.385 where: short stacking energy: -79.138 Base-Backbone interact. energy: 0.709 local terms energy: -89.095631 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -24.169 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -267.487256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.487256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.487256 (E_RNA) where: Base-Base interactions energy: -184.948 where: short stacking energy: -77.942 Base-Backbone interact. energy: -0.008 local terms energy: -82.530392 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -23.629 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: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -266.498972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.498972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.498972 (E_RNA) where: Base-Base interactions energy: -185.022 where: short stacking energy: -70.138 Base-Backbone interact. energy: -0.296 local terms energy: -81.181308 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -18.874 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: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -257.548204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.548204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.548204 (E_RNA) where: Base-Base interactions energy: -172.675 where: short stacking energy: -70.213 Base-Backbone interact. energy: -0.472 local terms energy: -84.400942 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -20.425 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -243.952963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.952963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.952963 (E_RNA) where: Base-Base interactions energy: -158.336 where: short stacking energy: -62.361 Base-Backbone interact. energy: -0.146 local terms energy: -85.470390 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -17.045 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -238.875696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.875696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.875696 (E_RNA) where: Base-Base interactions energy: -166.098 where: short stacking energy: -71.858 Base-Backbone interact. energy: -0.993 local terms energy: -71.784491 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -20.687 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -229.735466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.735466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.735466 (E_RNA) where: Base-Base interactions energy: -150.589 where: short stacking energy: -59.207 Base-Backbone interact. energy: 0.188 local terms energy: -79.333803 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -16.446 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -90.480627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.480627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.480627 (E_RNA) where: Base-Base interactions energy: -39.554 where: short stacking energy: -30.730 Base-Backbone interact. energy: 0.037 local terms energy: -50.963148 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -7.259 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: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -100.911274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.911274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.911274 (E_RNA) where: Base-Base interactions energy: -50.887 where: short stacking energy: -35.438 Base-Backbone interact. energy: 0.857 local terms energy: -50.881405 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -3.966 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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -98.626999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.626999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.626999 (E_RNA) where: Base-Base interactions energy: -46.188 where: short stacking energy: -32.173 Base-Backbone interact. energy: -0.025 local terms energy: -52.413639 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: 0.926 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -276.683377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.683377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.683377 (E_RNA) where: Base-Base interactions energy: -186.294 where: short stacking energy: -73.131 Base-Backbone interact. energy: 0.197 local terms energy: -90.586711 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -24.083 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -274.434468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.434468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.434468 (E_RNA) where: Base-Base interactions energy: -189.510 where: short stacking energy: -72.298 Base-Backbone interact. energy: -0.289 local terms energy: -84.636164 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -24.334 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: 248 Temperature: 1.000000 Total energy: -272.776813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.776813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.776813 (E_RNA) where: Base-Base interactions energy: -187.714 where: short stacking energy: -76.734 Base-Backbone interact. energy: -0.026 local terms energy: -85.037099 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -24.558 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: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -267.880285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.880285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.880285 (E_RNA) where: Base-Base interactions energy: -184.499 where: short stacking energy: -80.393 Base-Backbone interact. energy: -0.064 local terms energy: -83.317325 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -22.840 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: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -252.872172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.872172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.872172 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -75.565 Base-Backbone interact. energy: -0.102 local terms energy: -68.444039 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -22.455 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -230.618180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.618180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.618180 (E_RNA) where: Base-Base interactions energy: -155.687 where: short stacking energy: -61.431 Base-Backbone interact. energy: -0.219 local terms energy: -74.711947 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -15.612 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: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -243.349048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.349048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.349048 (E_RNA) where: Base-Base interactions energy: -176.226 where: short stacking energy: -69.537 Base-Backbone interact. energy: -0.528 local terms energy: -66.595180 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -3.381 tors. eta vs tors. theta energy: -18.817 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -90.499508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.499508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.499508 (E_RNA) where: Base-Base interactions energy: -35.516 where: short stacking energy: -30.598 Base-Backbone interact. energy: 0.620 local terms energy: -55.603995 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -3.977 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: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -99.970828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.970828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.970828 (E_RNA) where: Base-Base interactions energy: -44.243 where: short stacking energy: -16.676 Base-Backbone interact. energy: -0.512 local terms energy: -55.215303 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -2.064 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: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -89.807098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.807098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.807098 (E_RNA) where: Base-Base interactions energy: -26.291 where: short stacking energy: -9.923 Base-Backbone interact. energy: -0.201 local terms energy: -63.315236 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: 2.372 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: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -278.842824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.842824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.842824 (E_RNA) where: Base-Base interactions energy: -197.162 where: short stacking energy: -85.057 Base-Backbone interact. energy: 0.372 local terms energy: -82.052813 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -277.478542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.478542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.478542 (E_RNA) where: Base-Base interactions energy: -187.817 where: short stacking energy: -79.711 Base-Backbone interact. energy: -0.012 local terms energy: -89.649575 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -24.439 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -274.014756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.014756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.014756 (E_RNA) where: Base-Base interactions energy: -183.333 where: short stacking energy: -76.937 Base-Backbone interact. energy: -0.003 local terms energy: -90.679293 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -25.409 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -254.086059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.086059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.086059 (E_RNA) where: Base-Base interactions energy: -174.374 where: short stacking energy: -67.602 Base-Backbone interact. energy: 0.478 local terms energy: -80.190995 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -20.045 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: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -246.273608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.273608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.273608 (E_RNA) where: Base-Base interactions energy: -170.211 where: short stacking energy: -70.864 Base-Backbone interact. energy: 1.124 local terms energy: -77.187217 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -20.710 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: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -236.784281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.784281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.784281 (E_RNA) where: Base-Base interactions energy: -165.871 where: short stacking energy: -58.484 Base-Backbone interact. energy: -0.217 local terms energy: -70.695560 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -13.331 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -249.877013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.877013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.877013 (E_RNA) where: Base-Base interactions energy: -180.813 where: short stacking energy: -79.044 Base-Backbone interact. energy: -0.234 local terms energy: -68.829485 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -23.552 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -134.105571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.105571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.105571 (E_RNA) where: Base-Base interactions energy: -69.747 where: short stacking energy: -38.156 Base-Backbone interact. energy: 0.966 local terms energy: -65.325303 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -8.679 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -103.656167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.656167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.656167 (E_RNA) where: Base-Base interactions energy: -38.376 where: short stacking energy: -38.376 Base-Backbone interact. energy: -0.063 local terms energy: -65.216968 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -11.981 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -94.419500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.419500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.419500 (E_RNA) where: Base-Base interactions energy: -36.596 where: short stacking energy: -35.296 Base-Backbone interact. energy: -0.143 local terms energy: -57.680494 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -6.974 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: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -281.572677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.572677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.572677 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.002 local terms energy: -84.703005 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -13.298 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: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -276.048426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.048426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.048426 (E_RNA) where: Base-Base interactions energy: -186.009 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.009 local terms energy: -90.029677 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -271.673224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.673224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.673224 (E_RNA) where: Base-Base interactions energy: -187.474 where: short stacking energy: -78.876 Base-Backbone interact. energy: -0.577 local terms energy: -83.622200 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -21.905 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: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -254.365830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.365830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.365830 (E_RNA) where: Base-Base interactions energy: -178.928 where: short stacking energy: -67.627 Base-Backbone interact. energy: -0.002 local terms energy: -75.436446 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -251.043168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.043168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.043168 (E_RNA) where: Base-Base interactions energy: -171.556 where: short stacking energy: -74.031 Base-Backbone interact. energy: -0.470 local terms energy: -79.016535 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -7.261 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -244.449198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.449198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.449198 (E_RNA) where: Base-Base interactions energy: -167.582 where: short stacking energy: -63.192 Base-Backbone interact. energy: -0.006 local terms energy: -76.861368 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -12.390 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: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -226.882738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.882738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.882738 (E_RNA) where: Base-Base interactions energy: -153.485 where: short stacking energy: -61.897 Base-Backbone interact. energy: 0.226 local terms energy: -73.623967 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -16.925 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -91.138318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.138318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.138318 (E_RNA) where: Base-Base interactions energy: -39.127 where: short stacking energy: -25.911 Base-Backbone interact. energy: -0.251 local terms energy: -51.760096 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -10.711 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -90.376564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.376564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.376564 (E_RNA) where: Base-Base interactions energy: -32.128 where: short stacking energy: -29.425 Base-Backbone interact. energy: 1.648 local terms energy: -59.895852 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -10.693 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: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -82.384665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.384665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.384665 (E_RNA) where: Base-Base interactions energy: -29.080 where: short stacking energy: -29.080 Base-Backbone interact. energy: -0.316 local terms energy: -52.989399 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -9.496 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: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -282.777173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.777173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.777173 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.486 local terms energy: -94.336827 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -23.146 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -264.102062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.102062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.102062 (E_RNA) where: Base-Base interactions energy: -184.517 where: short stacking energy: -70.813 Base-Backbone interact. energy: -0.021 local terms energy: -79.564092 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -10.872 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -259.147344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.147344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.147344 (E_RNA) where: Base-Base interactions energy: -178.821 where: short stacking energy: -74.806 Base-Backbone interact. energy: -0.017 local terms energy: -80.309708 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -7.903 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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -254.268116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.268116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.268116 (E_RNA) where: Base-Base interactions energy: -169.095 where: short stacking energy: -71.532 Base-Backbone interact. energy: -0.004 local terms energy: -85.168846 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -22.914 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: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -256.663733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.663733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.663733 (E_RNA) where: Base-Base interactions energy: -188.596 where: short stacking energy: -79.182 Base-Backbone interact. energy: -0.004 local terms energy: -68.063869 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -4.508 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: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -246.938864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.938864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.938864 (E_RNA) where: Base-Base interactions energy: -168.743 where: short stacking energy: -64.896 Base-Backbone interact. energy: -0.006 local terms energy: -78.190104 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -19.782 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -245.737315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.737315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.737315 (E_RNA) where: Base-Base interactions energy: -171.641 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.012 local terms energy: -74.083972 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -19.702 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -90.513715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.513715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.513715 (E_RNA) where: Base-Base interactions energy: -31.863 where: short stacking energy: -31.863 Base-Backbone interact. energy: -0.335 local terms energy: -58.314890 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -6.469 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -89.587564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.587564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.587564 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -23.388 Base-Backbone interact. energy: -0.611 local terms energy: -52.751979 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -4.947 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: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -82.282419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.282419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.282419 (E_RNA) where: Base-Base interactions energy: -29.233 where: short stacking energy: -26.870 Base-Backbone interact. energy: -0.274 local terms energy: -52.775362 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -1.011 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: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -280.565342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.565342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.565342 (E_RNA) where: Base-Base interactions energy: -193.433 where: short stacking energy: -82.525 Base-Backbone interact. energy: 0.456 local terms energy: -87.588902 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -22.401 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -265.337587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.337587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.337587 (E_RNA) where: Base-Base interactions energy: -184.775 where: short stacking energy: -76.235 Base-Backbone interact. energy: -0.140 local terms energy: -80.422475 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -18.738 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -267.388376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.388376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.388376 (E_RNA) where: Base-Base interactions energy: -186.981 where: short stacking energy: -75.205 Base-Backbone interact. energy: 0.159 local terms energy: -80.566503 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -22.418 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -260.682664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.682664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.682664 (E_RNA) where: Base-Base interactions energy: -184.897 where: short stacking energy: -78.125 Base-Backbone interact. energy: -0.506 local terms energy: -75.279991 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -20.093 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: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -257.073975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.073975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.073975 (E_RNA) where: Base-Base interactions energy: -174.618 where: short stacking energy: -69.467 Base-Backbone interact. energy: 1.020 local terms energy: -83.475832 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -21.251 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -256.246596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.246596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.246596 (E_RNA) where: Base-Base interactions energy: -176.334 where: short stacking energy: -73.223 Base-Backbone interact. energy: -0.743 local terms energy: -79.170006 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -3.882 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: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -228.147166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.147166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.147166 (E_RNA) where: Base-Base interactions energy: -154.686 where: short stacking energy: -62.813 Base-Backbone interact. energy: -0.037 local terms energy: -73.423812 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -9.970 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -103.825703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.825703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.825703 (E_RNA) where: Base-Base interactions energy: -44.545 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.696 local terms energy: -58.584992 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -2.658 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -101.949069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.949069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.949069 (E_RNA) where: Base-Base interactions energy: -34.299 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.152 local terms energy: -67.498108 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -4.532 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: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -94.994834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.994834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.994834 (E_RNA) where: Base-Base interactions energy: -44.556 where: short stacking energy: -29.220 Base-Backbone interact. energy: -0.037 local terms energy: -50.402285 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -3.379 tors. eta vs tors. theta energy: -4.084 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -283.013708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.013708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.013708 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.002 local terms energy: -85.497293 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -9.554 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: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -283.910251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.910251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.910251 (E_RNA) where: Base-Base interactions energy: -190.999 where: short stacking energy: -81.792 Base-Backbone interact. energy: -0.043 local terms energy: -92.868458 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -25.532 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -268.291119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.291119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.291119 (E_RNA) where: Base-Base interactions energy: -193.037 where: short stacking energy: -85.287 Base-Backbone interact. energy: -0.008 local terms energy: -75.245799 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -24.655 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: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -259.029086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.029086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.029086 (E_RNA) where: Base-Base interactions energy: -175.093 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.183 local terms energy: -83.753392 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.037 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -269.115749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.115749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.115749 (E_RNA) where: Base-Base interactions energy: -183.724 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.473 local terms energy: -84.918864 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -8.885 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -257.429213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.429213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.429213 (E_RNA) where: Base-Base interactions energy: -170.997 where: short stacking energy: -71.939 Base-Backbone interact. energy: -0.001 local terms energy: -86.431694 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -25.145 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: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -230.137047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.137047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.137047 (E_RNA) where: Base-Base interactions energy: -155.984 where: short stacking energy: -68.070 Base-Backbone interact. energy: 0.459 local terms energy: -74.611984 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -16.284 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: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -137.087902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.087902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.087902 (E_RNA) where: Base-Base interactions energy: -71.236 where: short stacking energy: -37.008 Base-Backbone interact. energy: -0.032 local terms energy: -65.820136 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -11.192 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -103.467868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.467868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.467868 (E_RNA) where: Base-Base interactions energy: -38.725 where: short stacking energy: -29.587 Base-Backbone interact. energy: -0.099 local terms energy: -64.643473 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -8.296 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: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -82.569114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.569114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.569114 (E_RNA) where: Base-Base interactions energy: -29.291 where: short stacking energy: -28.121 Base-Backbone interact. energy: -0.076 local terms energy: -53.201752 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -8.089 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -12.089 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: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -290.731100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.731100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.731100 (E_RNA) where: Base-Base interactions energy: -202.096 where: short stacking energy: -84.016 Base-Backbone interact. energy: -0.403 local terms energy: -88.232527 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -27.271 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -278.945686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.945686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.945686 (E_RNA) where: Base-Base interactions energy: -191.585 where: short stacking energy: -77.770 Base-Backbone interact. energy: 0.890 local terms energy: -88.250477 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -23.636 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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -276.146031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.146031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.146031 (E_RNA) where: Base-Base interactions energy: -187.749 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.003 local terms energy: -88.394449 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -24.963 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: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -264.799432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.799432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.799432 (E_RNA) where: Base-Base interactions energy: -178.248 where: short stacking energy: -81.033 Base-Backbone interact. energy: -0.685 local terms energy: -85.866871 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -23.546 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: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -261.364196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.364196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.364196 (E_RNA) where: Base-Base interactions energy: -176.487 where: short stacking energy: -71.602 Base-Backbone interact. energy: -0.631 local terms energy: -84.245971 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -27.111 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: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -252.971802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.971802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.971802 (E_RNA) where: Base-Base interactions energy: -176.417 where: short stacking energy: -70.498 Base-Backbone interact. energy: -0.611 local terms energy: -75.943437 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -12.951 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -232.708402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.708402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.708402 (E_RNA) where: Base-Base interactions energy: -163.546 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.031 local terms energy: -69.131688 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -21.576 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: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -187.944172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.944172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.944172 (E_RNA) where: Base-Base interactions energy: -110.463 where: short stacking energy: -50.460 Base-Backbone interact. energy: -0.356 local terms energy: -77.124499 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -15.587 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: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -97.889725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.889725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.889725 (E_RNA) where: Base-Base interactions energy: -55.650 where: short stacking energy: -11.858 Base-Backbone interact. energy: 0.674 local terms energy: -42.914485 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: 9.017 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -99.998004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.998004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.998004 (E_RNA) where: Base-Base interactions energy: -42.788 where: short stacking energy: -15.637 Base-Backbone interact. energy: -0.153 local terms energy: -57.057856 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -0.998 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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -283.531370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.531370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.531370 (E_RNA) where: Base-Base interactions energy: -195.423 where: short stacking energy: -80.890 Base-Backbone interact. energy: -0.057 local terms energy: -88.051499 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -25.194 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -280.199797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.199797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.199797 (E_RNA) where: Base-Base interactions energy: -192.888 where: short stacking energy: -86.747 Base-Backbone interact. energy: -0.066 local terms energy: -87.246388 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -25.136 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: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -269.232964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.232964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.232964 (E_RNA) where: Base-Base interactions energy: -176.957 where: short stacking energy: -74.244 Base-Backbone interact. energy: 0.775 local terms energy: -93.050661 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -22.347 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -261.473005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.473005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.473005 (E_RNA) where: Base-Base interactions energy: -182.281 where: short stacking energy: -75.186 Base-Backbone interact. energy: -0.135 local terms energy: -79.057094 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -22.898 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -260.207350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.207350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.207350 (E_RNA) where: Base-Base interactions energy: -176.894 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.737 local terms energy: -82.576384 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -25.451 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -249.537042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.537042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.537042 (E_RNA) where: Base-Base interactions energy: -177.435 where: short stacking energy: -70.923 Base-Backbone interact. energy: -0.049 local terms energy: -72.052680 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -6.770 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -12.617 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: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -242.837504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.837504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.837504 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -67.159 Base-Backbone interact. energy: -0.023 local terms energy: -81.467150 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -12.176 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -166.541362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.541362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.541362 (E_RNA) where: Base-Base interactions energy: -105.417 where: short stacking energy: -45.110 Base-Backbone interact. energy: -0.184 local terms energy: -60.940020 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -5.520 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -98.719640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.719640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.719640 (E_RNA) where: Base-Base interactions energy: -51.828 where: short stacking energy: -28.851 Base-Backbone interact. energy: -0.363 local terms energy: -46.528228 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -8.737 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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -82.380942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.380942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.380942 (E_RNA) where: Base-Base interactions energy: -30.609 where: short stacking energy: -21.309 Base-Backbone interact. energy: -0.011 local terms energy: -51.761130 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -1.630 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -287.401244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.401244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.401244 (E_RNA) where: Base-Base interactions energy: -197.302 where: short stacking energy: -86.698 Base-Backbone interact. energy: -0.469 local terms energy: -89.630335 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -23.801 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: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -277.191956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.191956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.191956 (E_RNA) where: Base-Base interactions energy: -190.610 where: short stacking energy: -78.191 Base-Backbone interact. energy: -0.122 local terms energy: -86.460064 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -23.418 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: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -270.509306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.509306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.509306 (E_RNA) where: Base-Base interactions energy: -184.505 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.013 local terms energy: -85.991764 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -21.260 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: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -271.192020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.192020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.192020 (E_RNA) where: Base-Base interactions energy: -191.546 where: short stacking energy: -75.518 Base-Backbone interact. energy: 0.741 local terms energy: -80.386280 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -22.401 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: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -249.425115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.425115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.425115 (E_RNA) where: Base-Base interactions energy: -173.293 where: short stacking energy: -71.625 Base-Backbone interact. energy: -1.560 local terms energy: -74.572486 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -21.006 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -256.130018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.130018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.130018 (E_RNA) where: Base-Base interactions energy: -174.469 where: short stacking energy: -73.153 Base-Backbone interact. energy: -0.160 local terms energy: -81.501355 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -20.719 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -257.378598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.378598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.378598 (E_RNA) where: Base-Base interactions energy: -179.094 where: short stacking energy: -73.299 Base-Backbone interact. energy: -0.008 local terms energy: -78.276866 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -25.037 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: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -163.629063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.629063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.629063 (E_RNA) where: Base-Base interactions energy: -98.431 where: short stacking energy: -40.380 Base-Backbone interact. energy: 1.495 local terms energy: -66.693390 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -7.806 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: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -83.918030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.918030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.918030 (E_RNA) where: Base-Base interactions energy: -21.098 where: short stacking energy: -21.098 Base-Backbone interact. energy: -0.619 local terms energy: -62.200229 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -15.118 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: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -86.360372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.360372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.360372 (E_RNA) where: Base-Base interactions energy: -33.778 where: short stacking energy: -26.351 Base-Backbone interact. energy: -0.112 local terms energy: -52.469899 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -2.032 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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -282.915126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.915126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.915126 (E_RNA) where: Base-Base interactions energy: -195.088 where: short stacking energy: -79.271 Base-Backbone interact. energy: -0.101 local terms energy: -87.726141 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -26.830 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: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -281.059027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.059027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.059027 (E_RNA) where: Base-Base interactions energy: -194.637 where: short stacking energy: -81.137 Base-Backbone interact. energy: -0.372 local terms energy: -86.050013 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -20.525 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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -273.122153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.122153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.122153 (E_RNA) where: Base-Base interactions energy: -201.197 where: short stacking energy: -75.172 Base-Backbone interact. energy: -0.199 local terms energy: -71.725954 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -21.208 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: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -267.466341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.466341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.466341 (E_RNA) where: Base-Base interactions energy: -183.334 where: short stacking energy: -78.159 Base-Backbone interact. energy: -0.080 local terms energy: -84.052626 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -25.424 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -252.290145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.290145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.290145 (E_RNA) where: Base-Base interactions energy: -168.904 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.251 local terms energy: -83.135755 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -8.749 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: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -247.891235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.891235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.891235 (E_RNA) where: Base-Base interactions energy: -167.769 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.094 local terms energy: -80.027332 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -20.847 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -242.133169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.133169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.133169 (E_RNA) where: Base-Base interactions energy: -162.516 where: short stacking energy: -65.096 Base-Backbone interact. energy: -0.391 local terms energy: -79.226066 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -19.161 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: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -169.071139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.071139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.071139 (E_RNA) where: Base-Base interactions energy: -110.767 where: short stacking energy: -44.854 Base-Backbone interact. energy: 1.141 local terms energy: -59.445097 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -9.784 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -84.414578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.414578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.414578 (E_RNA) where: Base-Base interactions energy: -30.258 where: short stacking energy: -30.133 Base-Backbone interact. energy: -0.417 local terms energy: -53.739462 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -2.111 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: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -81.782598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.782598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.782598 (E_RNA) where: Base-Base interactions energy: -28.167 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.021 local terms energy: -53.594196 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -3.972 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: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -282.901485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.901485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.901485 (E_RNA) where: Base-Base interactions energy: -195.746 where: short stacking energy: -76.959 Base-Backbone interact. energy: -0.001 local terms energy: -87.154581 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -9.522 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -276.898191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.898191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.898191 (E_RNA) where: Base-Base interactions energy: -193.920 where: short stacking energy: -81.598 Base-Backbone interact. energy: 0.178 local terms energy: -83.156155 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -24.059 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: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -270.504259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.504259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.504259 (E_RNA) where: Base-Base interactions energy: -193.874 where: short stacking energy: -81.352 Base-Backbone interact. energy: -0.002 local terms energy: -76.628153 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -24.184 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: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -265.657816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.657816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.657816 (E_RNA) where: Base-Base interactions energy: -181.449 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.002 local terms energy: -84.206839 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -9.741 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: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -248.446548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.446548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.446548 (E_RNA) where: Base-Base interactions energy: -169.239 where: short stacking energy: -73.879 Base-Backbone interact. energy: -0.029 local terms energy: -79.178348 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -20.379 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -243.378690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.378690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.378690 (E_RNA) where: Base-Base interactions energy: -164.595 where: short stacking energy: -68.039 Base-Backbone interact. energy: -0.046 local terms energy: -78.738333 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -19.341 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: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -254.823860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.823860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.823860 (E_RNA) where: Base-Base interactions energy: -175.823 where: short stacking energy: -73.801 Base-Backbone interact. energy: -0.079 local terms energy: -78.922108 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -22.211 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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -191.535372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.535372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.535372 (E_RNA) where: Base-Base interactions energy: -130.737 where: short stacking energy: -58.586 Base-Backbone interact. energy: -0.140 local terms energy: -60.658506 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -10.803 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: 258 Temperature: 1.300000 Total energy: -86.044620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.044620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.044620 (E_RNA) where: Base-Base interactions energy: -29.964 where: short stacking energy: -29.964 Base-Backbone interact. energy: -0.078 local terms energy: -56.002254 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -7.444 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: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -94.202548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.202548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.202548 (E_RNA) where: Base-Base interactions energy: -41.396 where: short stacking energy: -31.772 Base-Backbone interact. energy: -0.017 local terms energy: -52.789975 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -6.412 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: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -283.263019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.263019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.263019 (E_RNA) where: Base-Base interactions energy: -196.395 where: short stacking energy: -83.440 Base-Backbone interact. energy: -0.114 local terms energy: -86.753384 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -24.348 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -273.425455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.425455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.425455 (E_RNA) where: Base-Base interactions energy: -192.652 where: short stacking energy: -72.868 Base-Backbone interact. energy: -0.027 local terms energy: -80.745930 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -21.798 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: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -271.749422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.749422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.749422 (E_RNA) where: Base-Base interactions energy: -187.568 where: short stacking energy: -78.286 Base-Backbone interact. energy: -1.127 local terms energy: -83.054382 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -24.076 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -262.771571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.771571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.771571 (E_RNA) where: Base-Base interactions energy: -182.396 where: short stacking energy: -73.238 Base-Backbone interact. energy: -0.047 local terms energy: -80.328474 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -21.751 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: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -256.919883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.919883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.919883 (E_RNA) where: Base-Base interactions energy: -173.035 where: short stacking energy: -76.064 Base-Backbone interact. energy: -0.000 local terms energy: -83.884106 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -23.959 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: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -241.638215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.638215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.638215 (E_RNA) where: Base-Base interactions energy: -165.455 where: short stacking energy: -68.498 Base-Backbone interact. energy: -0.004 local terms energy: -76.179999 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -19.539 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -244.406196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.406196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.406196 (E_RNA) where: Base-Base interactions energy: -171.940 where: short stacking energy: -71.805 Base-Backbone interact. energy: -0.756 local terms energy: -71.710092 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -7.386 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -8.669 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: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -188.725173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.725173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.725173 (E_RNA) where: Base-Base interactions energy: -122.452 where: short stacking energy: -54.820 Base-Backbone interact. energy: 0.182 local terms energy: -66.455499 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -14.337 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -83.236622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.236622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.236622 (E_RNA) where: Base-Base interactions energy: -38.403 where: short stacking energy: -27.075 Base-Backbone interact. energy: -1.020 local terms energy: -43.813908 where: bonds (distance) C4'-P energy: -7.920 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -8.795 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -88.425901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.425901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.425901 (E_RNA) where: Base-Base interactions energy: -34.066 where: short stacking energy: -33.178 Base-Backbone interact. energy: 0.704 local terms energy: -55.063104 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -6.372 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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -287.860812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.860812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.860812 (E_RNA) where: Base-Base interactions energy: -194.174 where: short stacking energy: -78.716 Base-Backbone interact. energy: -0.637 local terms energy: -93.049399 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -24.154 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -268.974619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.974619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.974619 (E_RNA) where: Base-Base interactions energy: -188.620 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.003 local terms energy: -80.351005 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -22.162 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: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -275.665383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.665383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.665383 (E_RNA) where: Base-Base interactions energy: -185.965 where: short stacking energy: -73.889 Base-Backbone interact. energy: -0.089 local terms energy: -89.611213 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -24.276 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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -265.127506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.127506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.127506 (E_RNA) where: Base-Base interactions energy: -176.709 where: short stacking energy: -70.448 Base-Backbone interact. energy: -0.001 local terms energy: -88.417835 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -23.572 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -232.253243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.253243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.253243 (E_RNA) where: Base-Base interactions energy: -151.416 where: short stacking energy: -65.476 Base-Backbone interact. energy: -1.143 local terms energy: -79.693480 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -19.076 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: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -248.077625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.077625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.077625 (E_RNA) where: Base-Base interactions energy: -174.691 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.077 local terms energy: -73.309945 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -19.894 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -239.723813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.723813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.723813 (E_RNA) where: Base-Base interactions energy: -168.687 where: short stacking energy: -69.778 Base-Backbone interact. energy: -1.110 local terms energy: -69.927010 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -9.881 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -11.018 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: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -186.086658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.086658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.086658 (E_RNA) where: Base-Base interactions energy: -124.547 where: short stacking energy: -50.234 Base-Backbone interact. energy: -0.140 local terms energy: -61.399282 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -9.498 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -129.312802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.312802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.312802 (E_RNA) where: Base-Base interactions energy: -77.403 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.109 local terms energy: -51.800435 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -4.360 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: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -76.273314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.273314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.273314 (E_RNA) where: Base-Base interactions energy: -24.379 where: short stacking energy: -12.466 Base-Backbone interact. energy: 1.398 local terms energy: -53.292843 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -15.566 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: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -289.427084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.427084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.427084 (E_RNA) where: Base-Base interactions energy: -203.202 where: short stacking energy: -83.976 Base-Backbone interact. energy: -0.004 local terms energy: -86.221498 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -278.542032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.542032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.542032 (E_RNA) where: Base-Base interactions energy: -196.849 where: short stacking energy: -81.833 Base-Backbone interact. energy: -0.003 local terms energy: -81.690501 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -22.962 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -275.613871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.613871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.613871 (E_RNA) where: Base-Base interactions energy: -187.885 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.111 local terms energy: -87.617960 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -24.089 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -258.587729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.587729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.587729 (E_RNA) where: Base-Base interactions energy: -180.282 where: short stacking energy: -69.617 Base-Backbone interact. energy: -0.086 local terms energy: -78.219775 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -252.113515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.113515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.113515 (E_RNA) where: Base-Base interactions energy: -177.501 where: short stacking energy: -73.132 Base-Backbone interact. energy: -0.098 local terms energy: -74.514518 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -16.705 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -255.428647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.428647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.428647 (E_RNA) where: Base-Base interactions energy: -174.673 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.157 local terms energy: -80.598014 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -13.248 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -237.754471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.754471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.754471 (E_RNA) where: Base-Base interactions energy: -164.656 where: short stacking energy: -65.730 Base-Backbone interact. energy: 0.313 local terms energy: -73.411658 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -20.432 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -176.519225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.519225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.519225 (E_RNA) where: Base-Base interactions energy: -97.566 where: short stacking energy: -51.389 Base-Backbone interact. energy: -0.187 local terms energy: -78.766199 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -15.881 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: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -92.169983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.169983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.169983 (E_RNA) where: Base-Base interactions energy: -41.702 where: short stacking energy: -35.811 Base-Backbone interact. energy: -0.195 local terms energy: -50.273021 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -3.973 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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -79.811925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.811925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.811925 (E_RNA) where: Base-Base interactions energy: -27.585 where: short stacking energy: -27.585 Base-Backbone interact. energy: -0.239 local terms energy: -51.987280 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: 0.010 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: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -282.954421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.954421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.954421 (E_RNA) where: Base-Base interactions energy: -195.007 where: short stacking energy: -84.849 Base-Backbone interact. energy: 0.102 local terms energy: -88.049530 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -26.339 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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -279.727470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.727470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.727470 (E_RNA) where: Base-Base interactions energy: -196.636 where: short stacking energy: -83.654 Base-Backbone interact. energy: -0.003 local terms energy: -83.089063 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -23.944 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -259.880902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.880902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.880902 (E_RNA) where: Base-Base interactions energy: -178.583 where: short stacking energy: -76.664 Base-Backbone interact. energy: -0.070 local terms energy: -81.227457 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -12.722 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: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -261.425100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.425100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.425100 (E_RNA) where: Base-Base interactions energy: -188.235 where: short stacking energy: -77.618 Base-Backbone interact. energy: -0.001 local terms energy: -73.188968 where: bonds (distance) C4'-P energy: -7.117 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -13.619 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -247.890399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.890399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.890399 (E_RNA) where: Base-Base interactions energy: -158.163 where: short stacking energy: -68.869 Base-Backbone interact. energy: -0.055 local terms energy: -89.673074 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.651 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: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -255.448120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.448120 (E_RNA) where: Base-Base interactions energy: -178.999 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.278 local terms energy: -76.170232 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -20.981 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -236.911179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.911179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.911179 (E_RNA) where: Base-Base interactions energy: -157.125 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.007 local terms energy: -79.778913 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -20.882 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -160.766485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.766485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.766485 (E_RNA) where: Base-Base interactions energy: -94.478 where: short stacking energy: -45.580 Base-Backbone interact. energy: -0.448 local terms energy: -65.840602 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -9.820 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -86.994770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.994770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.994770 (E_RNA) where: Base-Base interactions energy: -37.247 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.235 local terms energy: -49.513557 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -7.315 flat angles P-C4'-P energy: -6.532 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -74.610233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.610233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.610233 (E_RNA) where: Base-Base interactions energy: -16.082 where: short stacking energy: -16.082 Base-Backbone interact. energy: -0.237 local terms energy: -58.290981 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: 0.510 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -282.605187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.605187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.605187 (E_RNA) where: Base-Base interactions energy: -197.691 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.008 local terms energy: -84.906107 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -23.482 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: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -277.385585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.385585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.385585 (E_RNA) where: Base-Base interactions energy: -191.321 where: short stacking energy: -78.436 Base-Backbone interact. energy: -0.001 local terms energy: -86.063166 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -24.733 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -269.800737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.800737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.800737 (E_RNA) where: Base-Base interactions energy: -191.057 where: short stacking energy: -77.496 Base-Backbone interact. energy: 0.270 local terms energy: -79.013220 where: bonds (distance) C4'-P energy: -9.544 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -24.757 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -265.094838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.094838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.094838 (E_RNA) where: Base-Base interactions energy: -178.557 where: short stacking energy: -75.886 Base-Backbone interact. energy: 0.409 local terms energy: -86.946835 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -24.252 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -245.060491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.060491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.060491 (E_RNA) where: Base-Base interactions energy: -173.396 where: short stacking energy: -67.822 Base-Backbone interact. energy: -0.043 local terms energy: -71.620951 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -18.442 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -258.261282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.261282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.261282 (E_RNA) where: Base-Base interactions energy: -176.698 where: short stacking energy: -71.461 Base-Backbone interact. energy: -0.094 local terms energy: -81.469426 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -21.740 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -205.592159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.592159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.592159 (E_RNA) where: Base-Base interactions energy: -134.558 where: short stacking energy: -59.434 Base-Backbone interact. energy: -0.113 local terms energy: -70.921453 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -12.317 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -177.378576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.378576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.378576 (E_RNA) where: Base-Base interactions energy: -119.291 where: short stacking energy: -43.781 Base-Backbone interact. energy: -0.272 local terms energy: -57.815477 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -7.928 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -94.312017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.312017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.312017 (E_RNA) where: Base-Base interactions energy: -36.315 where: short stacking energy: -36.315 Base-Backbone interact. energy: -0.036 local terms energy: -57.961519 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -6.286 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: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -84.324258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.324258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.324258 (E_RNA) where: Base-Base interactions energy: -35.296 where: short stacking energy: -30.489 Base-Backbone interact. energy: -0.174 local terms energy: -48.854276 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -3.730 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: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -282.735091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.735091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.735091 (E_RNA) where: Base-Base interactions energy: -188.863 where: short stacking energy: -79.115 Base-Backbone interact. energy: -0.003 local terms energy: -93.869408 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -14.114 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -279.138744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.138744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.138744 (E_RNA) where: Base-Base interactions energy: -188.988 where: short stacking energy: -77.435 Base-Backbone interact. energy: -0.097 local terms energy: -90.054093 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -24.132 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -251.840594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.840594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.840594 (E_RNA) where: Base-Base interactions energy: -171.970 where: short stacking energy: -70.155 Base-Backbone interact. energy: -0.085 local terms energy: -79.785360 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -21.558 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -270.214519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.214519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.214519 (E_RNA) where: Base-Base interactions energy: -180.963 where: short stacking energy: -75.149 Base-Backbone interact. energy: 2.307 local terms energy: -91.558631 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -26.253 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: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -262.543242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.543242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.543242 (E_RNA) where: Base-Base interactions energy: -189.383 where: short stacking energy: -74.370 Base-Backbone interact. energy: -0.088 local terms energy: -73.072484 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -3.858 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -243.071030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.071030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.071030 (E_RNA) where: Base-Base interactions energy: -165.973 where: short stacking energy: -66.439 Base-Backbone interact. energy: -0.101 local terms energy: -76.996806 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -16.163 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: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -253.038450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.038450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.038450 (E_RNA) where: Base-Base interactions energy: -166.679 where: short stacking energy: -70.055 Base-Backbone interact. energy: -0.008 local terms energy: -86.350980 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -23.704 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -212.899887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.899887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.899887 (E_RNA) where: Base-Base interactions energy: -152.643 where: short stacking energy: -55.100 Base-Backbone interact. energy: -0.590 local terms energy: -59.666524 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -13.254 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -89.661774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.661774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.661774 (E_RNA) where: Base-Base interactions energy: -41.272 where: short stacking energy: -31.192 Base-Backbone interact. energy: 0.086 local terms energy: -48.475928 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -1.831 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: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -78.823681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.823681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.823681 (E_RNA) where: Base-Base interactions energy: -21.546 where: short stacking energy: -19.773 Base-Backbone interact. energy: -0.493 local terms energy: -56.784861 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: 1.537 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -288.477745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.477745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.477745 (E_RNA) where: Base-Base interactions energy: -199.964 where: short stacking energy: -77.451 Base-Backbone interact. energy: -0.243 local terms energy: -88.270679 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -9.604 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: 265 Temperature: 0.950000 Total energy: -277.646348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.646348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646348 (E_RNA) where: Base-Base interactions energy: -184.843 where: short stacking energy: -78.082 Base-Backbone interact. energy: -0.136 local terms energy: -92.666780 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -25.488 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -265.262158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.262158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.262158 (E_RNA) where: Base-Base interactions energy: -183.461 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.101 local terms energy: -81.701058 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -10.219 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -25.688 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -261.974735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.974735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.974735 (E_RNA) where: Base-Base interactions energy: -186.897 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.033 local terms energy: -75.044645 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -13.647 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -264.618328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.618328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.618328 (E_RNA) where: Base-Base interactions energy: -181.040 where: short stacking energy: -76.510 Base-Backbone interact. energy: -0.417 local terms energy: -83.161765 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -24.831 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: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -244.913275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.913275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.913275 (E_RNA) where: Base-Base interactions energy: -160.849 where: short stacking energy: -71.212 Base-Backbone interact. energy: 0.298 local terms energy: -84.362087 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -19.987 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: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -244.622254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.622254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.622254 (E_RNA) where: Base-Base interactions energy: -163.053 where: short stacking energy: -68.309 Base-Backbone interact. energy: -0.515 local terms energy: -81.053795 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -10.079 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -208.739323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.739323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.739323 (E_RNA) where: Base-Base interactions energy: -142.664 where: short stacking energy: -55.254 Base-Backbone interact. energy: -0.251 local terms energy: -65.824695 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -13.514 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -84.430034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.430034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.430034 (E_RNA) where: Base-Base interactions energy: -40.018 where: short stacking energy: -20.584 Base-Backbone interact. energy: 0.602 local terms energy: -45.013866 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -4.260 tors. eta vs tors. theta energy: 1.048 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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -78.040612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.040612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.040612 (E_RNA) where: Base-Base interactions energy: -30.556 where: short stacking energy: -20.837 Base-Backbone interact. energy: -0.254 local terms energy: -47.230214 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -1.422 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -289.262331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.262331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.262331 (E_RNA) where: Base-Base interactions energy: -196.572 where: short stacking energy: -81.335 Base-Backbone interact. energy: -0.001 local terms energy: -92.689839 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -25.734 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -282.789113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.789113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.789113 (E_RNA) where: Base-Base interactions energy: -191.652 where: short stacking energy: -77.767 Base-Backbone interact. energy: 0.571 local terms energy: -91.708483 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -25.220 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: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -276.785267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.785267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.785267 (E_RNA) where: Base-Base interactions energy: -191.616 where: short stacking energy: -83.403 Base-Backbone interact. energy: -0.002 local terms energy: -85.166947 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -22.333 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -266.507313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.507313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.507313 (E_RNA) where: Base-Base interactions energy: -178.784 where: short stacking energy: -69.266 Base-Backbone interact. energy: -0.351 local terms energy: -87.372469 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -10.870 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -263.855367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.855367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.855367 (E_RNA) where: Base-Base interactions energy: -185.054 where: short stacking energy: -79.432 Base-Backbone interact. energy: 0.249 local terms energy: -79.050732 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -23.016 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: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -248.452021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.452021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.452021 (E_RNA) where: Base-Base interactions energy: -163.207 where: short stacking energy: -64.399 Base-Backbone interact. energy: -0.681 local terms energy: -84.563849 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -22.792 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -251.593386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.593386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.593386 (E_RNA) where: Base-Base interactions energy: -176.200 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.017 local terms energy: -75.377157 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -25.121 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: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -203.947283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.947283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.947283 (E_RNA) where: Base-Base interactions energy: -139.606 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.106 local terms energy: -64.235143 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -14.395 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -84.549750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.549750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.549750 (E_RNA) where: Base-Base interactions energy: -29.192 where: short stacking energy: -29.192 Base-Backbone interact. energy: -0.101 local terms energy: -55.256699 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -7.305 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: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -82.326825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.326825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.326825 (E_RNA) where: Base-Base interactions energy: -25.131 where: short stacking energy: -24.347 Base-Backbone interact. energy: -0.410 local terms energy: -56.785764 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -10.323 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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -282.953262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.953262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.953262 (E_RNA) where: Base-Base interactions energy: -190.039 where: short stacking energy: -76.851 Base-Backbone interact. energy: -0.098 local terms energy: -92.815626 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -24.555 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -278.998100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.998100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.998100 (E_RNA) where: Base-Base interactions energy: -191.058 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.292 local terms energy: -87.648966 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -24.758 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -281.138551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.138551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.138551 (E_RNA) where: Base-Base interactions energy: -184.764 where: short stacking energy: -77.882 Base-Backbone interact. energy: -0.011 local terms energy: -96.362750 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -24.176 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: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -270.857717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.857717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.857717 (E_RNA) where: Base-Base interactions energy: -187.845 where: short stacking energy: -77.700 Base-Backbone interact. energy: -0.018 local terms energy: -82.995585 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -25.184 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: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -250.359651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.359651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.359651 (E_RNA) where: Base-Base interactions energy: -167.931 where: short stacking energy: -68.492 Base-Backbone interact. energy: -0.101 local terms energy: -82.327156 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -23.848 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -236.516191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.516191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.516191 (E_RNA) where: Base-Base interactions energy: -155.621 where: short stacking energy: -67.635 Base-Backbone interact. energy: -0.007 local terms energy: -80.887777 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -10.560 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -235.549741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.549741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.549741 (E_RNA) where: Base-Base interactions energy: -154.336 where: short stacking energy: -64.965 Base-Backbone interact. energy: -0.062 local terms energy: -81.152054 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -11.560 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: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -200.603600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.603600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.603600 (E_RNA) where: Base-Base interactions energy: -143.560 where: short stacking energy: -58.807 Base-Backbone interact. energy: -0.252 local terms energy: -56.791273 where: bonds (distance) C4'-P energy: -7.272 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -86.681083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.681083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.681083 (E_RNA) where: Base-Base interactions energy: -31.579 where: short stacking energy: -28.147 Base-Backbone interact. energy: -0.269 local terms energy: -54.832820 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -0.690 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: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -92.922498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.922498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.922498 (E_RNA) where: Base-Base interactions energy: -40.904 where: short stacking energy: -29.626 Base-Backbone interact. energy: -0.537 local terms energy: -51.481805 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -3.296 tors. eta vs tors. theta energy: -6.565 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: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -287.121496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.121496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.121496 (E_RNA) where: Base-Base interactions energy: -202.710 where: short stacking energy: -87.372 Base-Backbone interact. energy: -0.222 local terms energy: -84.189179 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -278.886264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.886264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.886264 (E_RNA) where: Base-Base interactions energy: -186.132 where: short stacking energy: -78.965 Base-Backbone interact. energy: -0.002 local terms energy: -92.752269 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -25.495 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: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -280.304076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.304076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.304076 (E_RNA) where: Base-Base interactions energy: -194.940 where: short stacking energy: -78.591 Base-Backbone interact. energy: -0.483 local terms energy: -84.881128 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -26.287 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -273.304275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.304275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.304275 (E_RNA) where: Base-Base interactions energy: -188.842 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.071 local terms energy: -84.391362 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -11.638 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: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -250.302663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.302663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.302663 (E_RNA) where: Base-Base interactions energy: -180.434 where: short stacking energy: -73.876 Base-Backbone interact. energy: -1.165 local terms energy: -68.703739 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -20.085 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -240.778374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.778374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.778374 (E_RNA) where: Base-Base interactions energy: -174.018 where: short stacking energy: -61.327 Base-Backbone interact. energy: -0.422 local terms energy: -66.338463 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -14.419 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -230.274746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.274746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.274746 (E_RNA) where: Base-Base interactions energy: -150.858 where: short stacking energy: -61.429 Base-Backbone interact. energy: -0.433 local terms energy: -78.983152 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -19.694 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -170.291965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.291965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.291965 (E_RNA) where: Base-Base interactions energy: -115.073 where: short stacking energy: -48.773 Base-Backbone interact. energy: -0.220 local terms energy: -54.999283 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -10.089 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -84.119068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.119068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.119068 (E_RNA) where: Base-Base interactions energy: -25.364 where: short stacking energy: -15.073 Base-Backbone interact. energy: -0.043 local terms energy: -58.711592 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -13.023 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: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -107.327712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.327712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.327712 (E_RNA) where: Base-Base interactions energy: -54.870 where: short stacking energy: -36.677 Base-Backbone interact. energy: -0.215 local terms energy: -52.242546 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -0.637 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: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -290.176228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.176228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.176228 (E_RNA) where: Base-Base interactions energy: -202.920 where: short stacking energy: -87.152 Base-Backbone interact. energy: -0.155 local terms energy: -87.100552 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -25.435 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: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -275.712316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.712316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.712316 (E_RNA) where: Base-Base interactions energy: -191.254 where: short stacking energy: -78.117 Base-Backbone interact. energy: -0.403 local terms energy: -84.054917 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -21.708 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -283.956128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.956128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.956128 (E_RNA) where: Base-Base interactions energy: -198.684 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.120 local terms energy: -85.151700 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -23.271 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: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -271.011226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.011226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.011226 (E_RNA) where: Base-Base interactions energy: -192.667 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.100 local terms energy: -78.243640 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -24.456 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -260.772694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.772694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.772694 (E_RNA) where: Base-Base interactions energy: -180.591 where: short stacking energy: -77.196 Base-Backbone interact. energy: -0.012 local terms energy: -80.169993 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -13.655 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -243.529046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.529046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.529046 (E_RNA) where: Base-Base interactions energy: -167.090 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.297 local terms energy: -76.141844 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -22.432 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -233.357763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.357763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.357763 (E_RNA) where: Base-Base interactions energy: -165.164 where: short stacking energy: -62.089 Base-Backbone interact. energy: -0.419 local terms energy: -67.775067 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -17.548 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -155.759156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.759156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.759156 (E_RNA) where: Base-Base interactions energy: -95.299 where: short stacking energy: -46.001 Base-Backbone interact. energy: 3.000 local terms energy: -63.459857 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -6.357 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -87.143897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.143897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.143897 (E_RNA) where: Base-Base interactions energy: -27.882 where: short stacking energy: -23.154 Base-Backbone interact. energy: 0.072 local terms energy: -59.333774 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: 1.178 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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -85.088437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.088437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.088437 (E_RNA) where: Base-Base interactions energy: -49.941 where: short stacking energy: -19.969 Base-Backbone interact. energy: 0.049 local terms energy: -35.196455 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -9.138 flat angles C4'-P-C4' energy: -8.460 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: 2.424 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: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -286.221505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.221505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.221505 (E_RNA) where: Base-Base interactions energy: -191.161 where: short stacking energy: -78.495 Base-Backbone interact. energy: -0.001 local terms energy: -95.059181 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -22.717 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: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -281.685927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.685927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.685927 (E_RNA) where: Base-Base interactions energy: -192.701 where: short stacking energy: -75.094 Base-Backbone interact. energy: -0.003 local terms energy: -88.981708 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -24.032 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: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -271.985547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.985547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.985547 (E_RNA) where: Base-Base interactions energy: -196.196 where: short stacking energy: -84.767 Base-Backbone interact. energy: 2.495 local terms energy: -78.284812 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -11.847 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: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -253.972181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.972181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.972181 (E_RNA) where: Base-Base interactions energy: -176.268 where: short stacking energy: -66.673 Base-Backbone interact. energy: -0.002 local terms energy: -77.702504 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -19.758 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -244.956285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.956285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.956285 (E_RNA) where: Base-Base interactions energy: -166.020 where: short stacking energy: -65.862 Base-Backbone interact. energy: -0.086 local terms energy: -78.849608 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -20.823 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: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -252.289313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.289313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.289313 (E_RNA) where: Base-Base interactions energy: -172.058 where: short stacking energy: -69.126 Base-Backbone interact. energy: -0.049 local terms energy: -80.181955 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -23.419 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: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -238.436226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.436226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.436226 (E_RNA) where: Base-Base interactions energy: -166.971 where: short stacking energy: -69.006 Base-Backbone interact. energy: 0.665 local terms energy: -72.129627 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -21.405 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: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -190.793582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.793582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.793582 (E_RNA) where: Base-Base interactions energy: -128.900 where: short stacking energy: -48.163 Base-Backbone interact. energy: 0.053 local terms energy: -61.946174 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -11.955 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -101.513708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.513708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.513708 (E_RNA) where: Base-Base interactions energy: -40.377 where: short stacking energy: -28.023 Base-Backbone interact. energy: 0.324 local terms energy: -61.460853 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -2.915 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: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -88.121588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.121588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.121588 (E_RNA) where: Base-Base interactions energy: -30.073 where: short stacking energy: -25.779 Base-Backbone interact. energy: -0.319 local terms energy: -57.729247 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -9.522 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -281.658568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.658568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.658568 (E_RNA) where: Base-Base interactions energy: -197.620 where: short stacking energy: -79.580 Base-Backbone interact. energy: -0.114 local terms energy: -83.925182 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -24.626 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: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -276.949313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.949313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.949313 (E_RNA) where: Base-Base interactions energy: -194.687 where: short stacking energy: -83.635 Base-Backbone interact. energy: 0.440 local terms energy: -82.702094 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -25.416 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -262.861946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.861946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.861946 (E_RNA) where: Base-Base interactions energy: -177.949 where: short stacking energy: -71.599 Base-Backbone interact. energy: -0.001 local terms energy: -84.912306 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -22.456 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: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -251.350848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.350848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.350848 (E_RNA) where: Base-Base interactions energy: -171.209 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.005 local terms energy: -80.136761 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -244.921911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.921911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.921911 (E_RNA) where: Base-Base interactions energy: -169.198 where: short stacking energy: -66.562 Base-Backbone interact. energy: -0.083 local terms energy: -75.640841 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -16.658 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -229.915226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.915226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.915226 (E_RNA) where: Base-Base interactions energy: -157.388 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.115 local terms energy: -72.412503 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -18.716 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -231.538694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.538694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.538694 (E_RNA) where: Base-Base interactions energy: -163.633 where: short stacking energy: -67.444 Base-Backbone interact. energy: -0.146 local terms energy: -67.760519 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -9.618 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -19.790 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -99.565071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.565071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.565071 (E_RNA) where: Base-Base interactions energy: -52.551 where: short stacking energy: -24.071 Base-Backbone interact. energy: -0.208 local terms energy: -46.805268 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -1.911 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -174.265972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.265972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.265972 (E_RNA) where: Base-Base interactions energy: -110.180 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.226 local terms energy: -63.859463 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -10.102 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: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -80.752134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.752134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.752134 (E_RNA) where: Base-Base interactions energy: -27.258 where: short stacking energy: -20.014 Base-Backbone interact. energy: -0.185 local terms energy: -53.308859 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: 3.376 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -283.541398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.541398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.541398 (E_RNA) where: Base-Base interactions energy: -191.966 where: short stacking energy: -73.099 Base-Backbone interact. energy: -0.114 local terms energy: -91.460686 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -24.727 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -279.174549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.174549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.174549 (E_RNA) where: Base-Base interactions energy: -193.180 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.139 local terms energy: -85.855267 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -23.268 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: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -245.973604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.973604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.973604 (E_RNA) where: Base-Base interactions energy: -162.559 where: short stacking energy: -68.703 Base-Backbone interact. energy: -0.088 local terms energy: -83.326904 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -18.614 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -267.794992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.794992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.794992 (E_RNA) where: Base-Base interactions energy: -193.403 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.118 local terms energy: -74.273656 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -17.487 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -250.071680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.071680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.071680 (E_RNA) where: Base-Base interactions energy: -174.530 where: short stacking energy: -66.253 Base-Backbone interact. energy: 1.024 local terms energy: -76.565559 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -234.780619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.780619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.780619 (E_RNA) where: Base-Base interactions energy: -161.615 where: short stacking energy: -57.583 Base-Backbone interact. energy: 0.281 local terms energy: -73.446177 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -14.583 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -241.160175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.160175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.160175 (E_RNA) where: Base-Base interactions energy: -162.714 where: short stacking energy: -67.137 Base-Backbone interact. energy: 1.976 local terms energy: -80.422355 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -11.342 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: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -94.399108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.399108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.399108 (E_RNA) where: Base-Base interactions energy: -45.436 where: short stacking energy: -31.820 Base-Backbone interact. energy: 0.210 local terms energy: -49.173472 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: 2.814 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: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -177.420160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.420160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.420160 (E_RNA) where: Base-Base interactions energy: -117.803 where: short stacking energy: -40.672 Base-Backbone interact. energy: -0.932 local terms energy: -58.685177 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -7.404 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -85.290756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.290756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.290756 (E_RNA) where: Base-Base interactions energy: -35.695 where: short stacking energy: -24.708 Base-Backbone interact. energy: -2.185 local terms energy: -47.411335 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -9.310 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -2.801 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: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -289.542078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.542078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.542078 (E_RNA) where: Base-Base interactions energy: -200.451 where: short stacking energy: -76.758 Base-Backbone interact. energy: 0.253 local terms energy: -89.344572 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -24.734 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -277.666057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.666057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.666057 (E_RNA) where: Base-Base interactions energy: -188.664 where: short stacking energy: -76.798 Base-Backbone interact. energy: -0.002 local terms energy: -89.000946 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -25.469 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -261.743752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.743752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.743752 (E_RNA) where: Base-Base interactions energy: -187.173 where: short stacking energy: -72.980 Base-Backbone interact. energy: 0.417 local terms energy: -74.987775 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -14.888 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -267.805096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.805096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.805096 (E_RNA) where: Base-Base interactions energy: -197.917 where: short stacking energy: -73.663 Base-Backbone interact. energy: -0.385 local terms energy: -69.502960 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -23.285 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: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -255.103692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.103692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.103692 (E_RNA) where: Base-Base interactions energy: -178.051 where: short stacking energy: -73.259 Base-Backbone interact. energy: 0.551 local terms energy: -77.603570 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -20.729 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: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -231.796145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.796145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.796145 (E_RNA) where: Base-Base interactions energy: -154.750 where: short stacking energy: -55.928 Base-Backbone interact. energy: -0.201 local terms energy: -76.845569 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -15.982 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -239.593345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.593345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.593345 (E_RNA) where: Base-Base interactions energy: -177.488 where: short stacking energy: -65.503 Base-Backbone interact. energy: -0.529 local terms energy: -61.576405 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -13.623 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -133.760788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.760788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.760788 (E_RNA) where: Base-Base interactions energy: -76.350 where: short stacking energy: -34.283 Base-Backbone interact. energy: 0.280 local terms energy: -57.690633 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -6.633 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -93.582003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.582003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.582003 (E_RNA) where: Base-Base interactions energy: -43.110 where: short stacking energy: -18.226 Base-Backbone interact. energy: -0.608 local terms energy: -49.863747 where: bonds (distance) C4'-P energy: -8.253 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -9.891 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -104.000885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.000885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.000885 (E_RNA) where: Base-Base interactions energy: -50.164 where: short stacking energy: -26.400 Base-Backbone interact. energy: -0.394 local terms energy: -53.442762 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -1.580 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -266.045551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.045551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.045551 (E_RNA) where: Base-Base interactions energy: -177.562 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.037 local terms energy: -88.446131 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -22.624 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -279.591126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.591126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.591126 (E_RNA) where: Base-Base interactions energy: -196.822 where: short stacking energy: -79.519 Base-Backbone interact. energy: -0.017 local terms energy: -82.751921 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -7.442 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -260.998344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.998344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.998344 (E_RNA) where: Base-Base interactions energy: -185.297 where: short stacking energy: -77.602 Base-Backbone interact. energy: -0.254 local terms energy: -75.447859 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -3.107 tors. eta vs tors. theta energy: -25.153 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: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -251.132580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.132580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.132580 (E_RNA) where: Base-Base interactions energy: -167.827 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.016 local terms energy: -83.290022 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -23.368 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -245.349211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.349211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.349211 (E_RNA) where: Base-Base interactions energy: -171.347 where: short stacking energy: -75.458 Base-Backbone interact. energy: -0.001 local terms energy: -74.001645 where: bonds (distance) C4'-P energy: -9.214 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -20.885 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: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -244.463080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.463080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.463080 (E_RNA) where: Base-Base interactions energy: -161.905 where: short stacking energy: -65.441 Base-Backbone interact. energy: -0.030 local terms energy: -82.528372 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -18.855 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -231.090635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.090635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.090635 (E_RNA) where: Base-Base interactions energy: -167.344 where: short stacking energy: -67.805 Base-Backbone interact. energy: -0.099 local terms energy: -63.648571 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -8.040 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -18.388 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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -132.435761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.435761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.435761 (E_RNA) where: Base-Base interactions energy: -68.747 where: short stacking energy: -34.082 Base-Backbone interact. energy: -0.233 local terms energy: -63.456467 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -12.054 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: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -89.470853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.470853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.470853 (E_RNA) where: Base-Base interactions energy: -42.485 where: short stacking energy: -42.485 Base-Backbone interact. energy: -0.181 local terms energy: -46.804573 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -82.314836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.314836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.314836 (E_RNA) where: Base-Base interactions energy: -26.019 where: short stacking energy: -21.601 Base-Backbone interact. energy: -0.176 local terms energy: -56.120200 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: 1.497 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -282.738775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.738775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.738775 (E_RNA) where: Base-Base interactions energy: -193.181 where: short stacking energy: -82.373 Base-Backbone interact. energy: -0.657 local terms energy: -88.900422 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -12.519 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: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -275.071475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.071475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.071475 (E_RNA) where: Base-Base interactions energy: -193.826 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.597 local terms energy: -80.648761 where: bonds (distance) C4'-P energy: -8.664 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -13.803 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: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -268.803239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.803239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.803239 (E_RNA) where: Base-Base interactions energy: -184.429 where: short stacking energy: -77.529 Base-Backbone interact. energy: -0.316 local terms energy: -84.058339 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -26.050 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: 275 Temperature: 1.050000 Total energy: -266.770884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.770884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.770884 (E_RNA) where: Base-Base interactions energy: -187.929 where: short stacking energy: -73.609 Base-Backbone interact. energy: -0.653 local terms energy: -78.189167 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -20.460 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: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -265.507347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.507347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.507347 (E_RNA) where: Base-Base interactions energy: -176.695 where: short stacking energy: -75.006 Base-Backbone interact. energy: -0.003 local terms energy: -88.810190 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -24.199 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: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -237.502799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.502799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.502799 (E_RNA) where: Base-Base interactions energy: -160.275 where: short stacking energy: -58.660 Base-Backbone interact. energy: -0.193 local terms energy: -77.035070 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -17.326 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -239.477264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.477264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.477264 (E_RNA) where: Base-Base interactions energy: -172.692 where: short stacking energy: -68.652 Base-Backbone interact. energy: -0.011 local terms energy: -66.773699 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -19.887 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: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -98.195990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.195990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.195990 (E_RNA) where: Base-Base interactions energy: -50.018 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.103 local terms energy: -48.074840 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -7.332 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: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -83.568763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.568763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.568763 (E_RNA) where: Base-Base interactions energy: -25.570 where: short stacking energy: -19.438 Base-Backbone interact. energy: -0.373 local terms energy: -57.626139 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -8.119 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: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -95.420053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.420053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.420053 (E_RNA) where: Base-Base interactions energy: -47.856 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.955 local terms energy: -46.608728 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -4.076 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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -280.988823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.988823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.988823 (E_RNA) where: Base-Base interactions energy: -190.088 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.001 local terms energy: -90.899405 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -22.920 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: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -279.460262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.460262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.460262 (E_RNA) where: Base-Base interactions energy: -191.978 where: short stacking energy: -77.199 Base-Backbone interact. energy: -0.003 local terms energy: -87.479250 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -22.851 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: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -253.927606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.927606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.927606 (E_RNA) where: Base-Base interactions energy: -181.302 where: short stacking energy: -79.309 Base-Backbone interact. energy: -0.001 local terms energy: -72.624425 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -23.237 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: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -272.950233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.950233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.950233 (E_RNA) where: Base-Base interactions energy: -190.763 where: short stacking energy: -82.509 Base-Backbone interact. energy: 0.459 local terms energy: -82.646925 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -23.646 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -247.360852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.360852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.360852 (E_RNA) where: Base-Base interactions energy: -169.996 where: short stacking energy: -71.739 Base-Backbone interact. energy: -0.028 local terms energy: -77.336868 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -18.281 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -253.646427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.646427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.646427 (E_RNA) where: Base-Base interactions energy: -167.285 where: short stacking energy: -73.078 Base-Backbone interact. energy: -1.037 local terms energy: -85.324490 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -19.884 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -236.468210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.468210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.468210 (E_RNA) where: Base-Base interactions energy: -153.202 where: short stacking energy: -58.392 Base-Backbone interact. energy: -0.004 local terms energy: -83.262301 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_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: -91.211596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.211596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.211596 (E_RNA) where: Base-Base interactions energy: -36.793 where: short stacking energy: -28.000 Base-Backbone interact. energy: -0.010 local terms energy: -54.408579 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -0.694 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: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -98.631854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.631854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.631854 (E_RNA) where: Base-Base interactions energy: -38.096 where: short stacking energy: -34.257 Base-Backbone interact. energy: -0.380 local terms energy: -60.156252 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -93.905531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.905531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.905531 (E_RNA) where: Base-Base interactions energy: -35.182 where: short stacking energy: -28.931 Base-Backbone interact. energy: 0.754 local terms energy: -59.477929 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -7.246 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: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -282.044870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.044870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.044870 (E_RNA) where: Base-Base interactions energy: -188.108 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.002 local terms energy: -93.934779 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -25.150 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -258.423122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.423122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.423122 (E_RNA) where: Base-Base interactions energy: -179.852 where: short stacking energy: -75.370 Base-Backbone interact. energy: -0.639 local terms energy: -77.931792 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -9.750 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: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -273.967542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.967542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.967542 (E_RNA) where: Base-Base interactions energy: -184.716 where: short stacking energy: -75.108 Base-Backbone interact. energy: -0.001 local terms energy: -89.250638 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -25.321 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: 277 Temperature: 1.050000 Total energy: -267.856449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.856449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.856449 (E_RNA) where: Base-Base interactions energy: -190.937 where: short stacking energy: -77.221 Base-Backbone interact. energy: 0.440 local terms energy: -77.359467 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -23.481 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -254.956788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.956788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.956788 (E_RNA) where: Base-Base interactions energy: -181.089 where: short stacking energy: -72.171 Base-Backbone interact. energy: -0.298 local terms energy: -73.570012 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -19.396 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -244.648463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.648463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.648463 (E_RNA) where: Base-Base interactions energy: -169.800 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.024 local terms energy: -74.824546 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -8.492 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -235.714863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.714863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.714863 (E_RNA) where: Base-Base interactions energy: -156.879 where: short stacking energy: -64.867 Base-Backbone interact. energy: -0.317 local terms energy: -78.518993 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -11.954 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: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -116.923206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.923206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.923206 (E_RNA) where: Base-Base interactions energy: -57.632 where: short stacking energy: -40.901 Base-Backbone interact. energy: -0.347 local terms energy: -58.944462 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -5.466 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -90.628004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.628004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.628004 (E_RNA) where: Base-Base interactions energy: -29.785 where: short stacking energy: -27.033 Base-Backbone interact. energy: -0.042 local terms energy: -60.801026 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: 0.115 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: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -90.103186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.103186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.103186 (E_RNA) where: Base-Base interactions energy: -33.413 where: short stacking energy: -24.450 Base-Backbone interact. energy: -0.143 local terms energy: -56.546901 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.270 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -280.853783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.853783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.853783 (E_RNA) where: Base-Base interactions energy: -191.243 where: short stacking energy: -84.309 Base-Backbone interact. energy: -0.583 local terms energy: -89.027078 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -11.581 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -251.337025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.337025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.337025 (E_RNA) where: Base-Base interactions energy: -171.444 where: short stacking energy: -66.474 Base-Backbone interact. energy: -0.019 local terms energy: -79.874244 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -22.979 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -271.672030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.672030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.672030 (E_RNA) where: Base-Base interactions energy: -180.302 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.770 local terms energy: -90.600032 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -24.195 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -265.696684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.696684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.696684 (E_RNA) where: Base-Base interactions energy: -182.652 where: short stacking energy: -74.870 Base-Backbone interact. energy: -0.001 local terms energy: -83.043848 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -23.335 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -240.037545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.037545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.037545 (E_RNA) where: Base-Base interactions energy: -168.834 where: short stacking energy: -61.874 Base-Backbone interact. energy: -0.558 local terms energy: -70.645210 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -16.943 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: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -252.245087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.245087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.245087 (E_RNA) where: Base-Base interactions energy: -180.762 where: short stacking energy: -76.006 Base-Backbone interact. energy: -0.003 local terms energy: -71.479640 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -21.125 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -244.713109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.713109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.713109 (E_RNA) where: Base-Base interactions energy: -167.612 where: short stacking energy: -64.403 Base-Backbone interact. energy: -0.296 local terms energy: -76.804401 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -21.384 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: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -104.187087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.187087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187087 (E_RNA) where: Base-Base interactions energy: -41.058 where: short stacking energy: -36.918 Base-Backbone interact. energy: -0.227 local terms energy: -62.901637 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -7.021 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: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -86.812992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.812992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.812992 (E_RNA) where: Base-Base interactions energy: -29.450 where: short stacking energy: -16.908 Base-Backbone interact. energy: -0.135 local terms energy: -57.227526 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -10.937 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -79.576180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.576180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.576180 (E_RNA) where: Base-Base interactions energy: -32.891 where: short stacking energy: -24.795 Base-Backbone interact. energy: -1.078 local terms energy: -45.607130 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: 2.811 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: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -281.839264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.839264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.839264 (E_RNA) where: Base-Base interactions energy: -191.203 where: short stacking energy: -77.592 Base-Backbone interact. energy: -0.509 local terms energy: -90.126796 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -27.468 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -280.842752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.842752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.842752 (E_RNA) where: Base-Base interactions energy: -200.153 where: short stacking energy: -80.922 Base-Backbone interact. energy: -0.302 local terms energy: -80.388060 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -21.141 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: 279 Temperature: 1.000000 Total energy: -263.066747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.066747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.066747 (E_RNA) where: Base-Base interactions energy: -175.190 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.017 local terms energy: -87.859889 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -22.295 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: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -259.882678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.882678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.882678 (E_RNA) where: Base-Base interactions energy: -183.776 where: short stacking energy: -68.358 Base-Backbone interact. energy: -0.037 local terms energy: -76.068915 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -19.577 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: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -266.880290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.880290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.880290 (E_RNA) where: Base-Base interactions energy: -185.219 where: short stacking energy: -76.667 Base-Backbone interact. energy: -0.250 local terms energy: -81.411522 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -23.083 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -257.197016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.197016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.197016 (E_RNA) where: Base-Base interactions energy: -178.127 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.182 local terms energy: -78.887326 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -23.663 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -248.404514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.404514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.404514 (E_RNA) where: Base-Base interactions energy: -169.997 where: short stacking energy: -66.208 Base-Backbone interact. energy: 0.177 local terms energy: -78.584745 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -20.472 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -123.106335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.106335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.106335 (E_RNA) where: Base-Base interactions energy: -56.200 where: short stacking energy: -35.191 Base-Backbone interact. energy: -0.192 local terms energy: -66.714019 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -13.413 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -84.303986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.303986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.303986 (E_RNA) where: Base-Base interactions energy: -31.825 where: short stacking energy: -28.159 Base-Backbone interact. energy: 0.160 local terms energy: -52.638542 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -5.926 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: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -85.818567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.818567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.818567 (E_RNA) where: Base-Base interactions energy: -36.172 where: short stacking energy: -20.518 Base-Backbone interact. energy: -0.340 local terms energy: -49.306182 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -2.510 tors. eta vs tors. theta energy: -3.083 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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -277.284499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.284499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.284499 (E_RNA) where: Base-Base interactions energy: -191.074 where: short stacking energy: -81.770 Base-Backbone interact. energy: -0.001 local terms energy: -86.209305 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -23.464 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -282.722583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.722583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.722583 (E_RNA) where: Base-Base interactions energy: -193.960 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.003 local terms energy: -88.759346 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.131 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: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -274.831178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.831178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.831178 (E_RNA) where: Base-Base interactions energy: -192.848 where: short stacking energy: -80.550 Base-Backbone interact. energy: -0.414 local terms energy: -81.569907 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -23.689 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: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -256.799608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.799608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.799608 (E_RNA) where: Base-Base interactions energy: -174.191 where: short stacking energy: -65.823 Base-Backbone interact. energy: 2.438 local terms energy: -85.045728 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -258.708956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.708956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.708956 (E_RNA) where: Base-Base interactions energy: -171.479 where: short stacking energy: -72.016 Base-Backbone interact. energy: -0.024 local terms energy: -87.206120 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -24.758 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: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -239.443289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.443289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.443289 (E_RNA) where: Base-Base interactions energy: -163.501 where: short stacking energy: -60.221 Base-Backbone interact. energy: -0.087 local terms energy: -75.855976 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -20.558 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -217.406689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.406689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.406689 (E_RNA) where: Base-Base interactions energy: -151.856 where: short stacking energy: -58.880 Base-Backbone interact. energy: -0.806 local terms energy: -64.743904 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -12.292 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: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -100.641291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.641291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.641291 (E_RNA) where: Base-Base interactions energy: -37.513 where: short stacking energy: -37.513 Base-Backbone interact. energy: -0.048 local terms energy: -63.080133 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -10.532 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: 280 Temperature: 1.300000 Total energy: -105.574366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.574366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.574366 (E_RNA) where: Base-Base interactions energy: -52.300 where: short stacking energy: -28.451 Base-Backbone interact. energy: -1.031 local terms energy: -52.243217 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -9.537 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: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -76.471474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.471474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.471474 (E_RNA) where: Base-Base interactions energy: -20.351 where: short stacking energy: -15.846 Base-Backbone interact. energy: -0.956 local terms energy: -55.164381 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -1.906 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: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -277.805789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.805789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.805789 (E_RNA) where: Base-Base interactions energy: -192.181 where: short stacking energy: -79.451 Base-Backbone interact. energy: -0.423 local terms energy: -85.201820 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -24.603 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: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -278.863895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.863895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.863895 (E_RNA) where: Base-Base interactions energy: -184.442 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.004 local terms energy: -94.418519 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -23.959 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -282.152320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.152320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.152320 (E_RNA) where: Base-Base interactions energy: -189.875 where: short stacking energy: -82.938 Base-Backbone interact. energy: -0.001 local terms energy: -92.276391 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -27.181 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -255.482829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.482829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.482829 (E_RNA) where: Base-Base interactions energy: -177.538 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.094 local terms energy: -77.850596 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -18.493 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -254.348417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.348417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.348417 (E_RNA) where: Base-Base interactions energy: -180.292 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.045 local terms energy: -74.012043 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -19.690 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: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -245.998149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.998149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.998149 (E_RNA) where: Base-Base interactions energy: -165.415 where: short stacking energy: -72.017 Base-Backbone interact. energy: -0.018 local terms energy: -80.565233 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -21.304 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -198.669675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.669675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.669675 (E_RNA) where: Base-Base interactions energy: -127.207 where: short stacking energy: -49.498 Base-Backbone interact. energy: -0.765 local terms energy: -70.697946 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -13.001 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -113.823721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.823721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.823721 (E_RNA) where: Base-Base interactions energy: -60.872 where: short stacking energy: -36.292 Base-Backbone interact. energy: 0.924 local terms energy: -53.876394 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -4.983 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -87.758869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.758869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.758869 (E_RNA) where: Base-Base interactions energy: -37.088 where: short stacking energy: -31.886 Base-Backbone interact. energy: -0.009 local terms energy: -50.661620 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -0.053 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: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -83.760736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.760736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.760736 (E_RNA) where: Base-Base interactions energy: -27.884 where: short stacking energy: -24.348 Base-Backbone interact. energy: -0.274 local terms energy: -55.602895 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -2.853 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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -283.209557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.209557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.209557 (E_RNA) where: Base-Base interactions energy: -191.087 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.432 local terms energy: -91.690531 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -24.314 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -281.088377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.088377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.088377 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -82.291 Base-Backbone interact. energy: -0.005 local terms energy: -85.130504 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -14.930 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -273.919763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.919763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.919763 (E_RNA) where: Base-Base interactions energy: -182.524 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.007 local terms energy: -91.388725 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -25.052 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: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -266.802241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.802241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.802241 (E_RNA) where: Base-Base interactions energy: -179.245 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.071 local terms energy: -87.486555 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -25.008 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -256.087018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.087018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.087018 (E_RNA) where: Base-Base interactions energy: -174.667 where: short stacking energy: -73.132 Base-Backbone interact. energy: -0.600 local terms energy: -80.820295 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -10.384 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -243.915106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.915106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.915106 (E_RNA) where: Base-Base interactions energy: -163.907 where: short stacking energy: -69.156 Base-Backbone interact. energy: 0.212 local terms energy: -80.219990 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -19.148 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -245.972628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.972628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.972628 (E_RNA) where: Base-Base interactions energy: -158.409 where: short stacking energy: -70.597 Base-Backbone interact. energy: -0.008 local terms energy: -87.555680 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -20.195 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: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -94.298290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.298290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.298290 (E_RNA) where: Base-Base interactions energy: -30.218 where: short stacking energy: -29.126 Base-Backbone interact. energy: -0.515 local terms energy: -63.565269 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -84.891392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.891392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.891392 (E_RNA) where: Base-Base interactions energy: -32.493 where: short stacking energy: -29.206 Base-Backbone interact. energy: -0.156 local terms energy: -52.243230 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -3.232 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -78.755700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.755700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.755700 (E_RNA) where: Base-Base interactions energy: -25.581 where: short stacking energy: -25.581 Base-Backbone interact. energy: -0.190 local terms energy: -52.985318 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -3.396 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -274.679779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.679779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.679779 (E_RNA) where: Base-Base interactions energy: -188.371 where: short stacking energy: -82.282 Base-Backbone interact. energy: -0.101 local terms energy: -86.208013 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -20.775 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: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -280.857803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.857803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.857803 (E_RNA) where: Base-Base interactions energy: -190.733 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.002 local terms energy: -90.123631 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -279.726070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.726070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.726070 (E_RNA) where: Base-Base interactions energy: -192.586 where: short stacking energy: -81.291 Base-Backbone interact. energy: -0.002 local terms energy: -87.137972 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -26.436 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: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -273.964408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.964408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.964408 (E_RNA) where: Base-Base interactions energy: -187.741 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.014 local terms energy: -86.210195 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -26.925 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -236.670262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.670262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.670262 (E_RNA) where: Base-Base interactions energy: -158.928 where: short stacking energy: -65.061 Base-Backbone interact. energy: -0.176 local terms energy: -77.566789 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -5.021 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -258.433788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.433788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.433788 (E_RNA) where: Base-Base interactions energy: -184.530 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.010 local terms energy: -73.894290 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -19.842 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -235.946449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.946449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.946449 (E_RNA) where: Base-Base interactions energy: -164.234 where: short stacking energy: -62.896 Base-Backbone interact. energy: -0.070 local terms energy: -71.642283 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -16.128 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: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -92.806311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.806311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.806311 (E_RNA) where: Base-Base interactions energy: -33.789 where: short stacking energy: -20.489 Base-Backbone interact. energy: -1.082 local terms energy: -57.935678 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: 2.855 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: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -89.831182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.831182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.831182 (E_RNA) where: Base-Base interactions energy: -35.230 where: short stacking energy: -21.559 Base-Backbone interact. energy: -0.270 local terms energy: -54.331365 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -7.402 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -81.922518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.922518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.922518 (E_RNA) where: Base-Base interactions energy: -30.500 where: short stacking energy: -30.153 Base-Backbone interact. energy: -0.167 local terms energy: -51.255324 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -9.340 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: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -286.949461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.949461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.949461 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -81.032 Base-Backbone interact. energy: -0.003 local terms energy: -86.417957 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -25.815 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -276.447570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.447570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.447570 (E_RNA) where: Base-Base interactions energy: -189.412 where: short stacking energy: -74.681 Base-Backbone interact. energy: -0.381 local terms energy: -86.654217 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -279.551181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.551181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.551181 (E_RNA) where: Base-Base interactions energy: -195.197 where: short stacking energy: -83.964 Base-Backbone interact. energy: -0.291 local terms energy: -84.062558 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -23.933 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -263.026322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.026322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.026322 (E_RNA) where: Base-Base interactions energy: -175.460 where: short stacking energy: -70.027 Base-Backbone interact. energy: -0.006 local terms energy: -87.560468 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -25.730 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -253.951837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.951837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.951837 (E_RNA) where: Base-Base interactions energy: -169.552 where: short stacking energy: -69.561 Base-Backbone interact. energy: -0.005 local terms energy: -84.395522 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -22.530 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -231.623720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.623720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.623720 (E_RNA) where: Base-Base interactions energy: -154.150 where: short stacking energy: -57.485 Base-Backbone interact. energy: -0.121 local terms energy: -77.352573 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -16.501 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -247.250627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.250627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.250627 (E_RNA) where: Base-Base interactions energy: -169.047 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.005 local terms energy: -78.198836 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -22.516 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -88.199551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.199551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.199551 (E_RNA) where: Base-Base interactions energy: -26.955 where: short stacking energy: -25.643 Base-Backbone interact. energy: -0.446 local terms energy: -60.798446 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -3.704 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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -90.918876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.918876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.918876 (E_RNA) where: Base-Base interactions energy: -33.058 where: short stacking energy: -23.223 Base-Backbone interact. energy: -0.131 local terms energy: -57.729153 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: 0.151 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -83.419529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.419529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.419529 (E_RNA) where: Base-Base interactions energy: -27.762 where: short stacking energy: -20.834 Base-Backbone interact. energy: -0.240 local terms energy: -55.418011 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -0.876 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -282.050099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.050099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.050099 (E_RNA) where: Base-Base interactions energy: -192.246 where: short stacking energy: -75.573 Base-Backbone interact. energy: -0.066 local terms energy: -89.738186 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -26.218 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -279.480195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.480195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.480195 (E_RNA) where: Base-Base interactions energy: -193.525 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.080 local terms energy: -85.874621 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -8.453 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -277.596116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.596116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.596116 (E_RNA) where: Base-Base interactions energy: -196.054 where: short stacking energy: -76.532 Base-Backbone interact. energy: -0.001 local terms energy: -81.541444 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -22.782 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -272.588643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.588643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.588643 (E_RNA) where: Base-Base interactions energy: -188.903 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.005 local terms energy: -83.680278 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -7.811 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: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -267.019672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.019672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.019672 (E_RNA) where: Base-Base interactions energy: -185.370 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.870 local terms energy: -80.779581 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -10.681 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -252.353457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.353457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.353457 (E_RNA) where: Base-Base interactions energy: -174.357 where: short stacking energy: -66.973 Base-Backbone interact. energy: -0.083 local terms energy: -77.914405 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -23.620 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -250.697148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.697148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.697148 (E_RNA) where: Base-Base interactions energy: -177.376 where: short stacking energy: -70.089 Base-Backbone interact. energy: -0.060 local terms energy: -73.261953 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -23.670 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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -102.390928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.390928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.390928 (E_RNA) where: Base-Base interactions energy: -38.010 where: short stacking energy: -32.842 Base-Backbone interact. energy: -0.069 local terms energy: -64.311692 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -8.165 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: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -83.700701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.700701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.700701 (E_RNA) where: Base-Base interactions energy: -32.517 where: short stacking energy: -32.517 Base-Backbone interact. energy: 0.781 local terms energy: -51.965091 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: 0.328 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: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -79.791235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.791235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.791235 (E_RNA) where: Base-Base interactions energy: -29.944 where: short stacking energy: -13.272 Base-Backbone interact. energy: -0.511 local terms energy: -49.336318 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: 2.764 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -276.525951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.525951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.525951 (E_RNA) where: Base-Base interactions energy: -189.387 where: short stacking energy: -85.515 Base-Backbone interact. energy: -0.002 local terms energy: -87.137582 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -278.124319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.124319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.124319 (E_RNA) where: Base-Base interactions energy: -186.699 where: short stacking energy: -79.925 Base-Backbone interact. energy: -0.006 local terms energy: -91.418926 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -24.935 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -270.747861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.747861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.747861 (E_RNA) where: Base-Base interactions energy: -190.142 where: short stacking energy: -78.849 Base-Backbone interact. energy: -0.538 local terms energy: -80.068272 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -24.301 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -275.192038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.192038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.192038 (E_RNA) where: Base-Base interactions energy: -187.860 where: short stacking energy: -80.964 Base-Backbone interact. energy: -0.198 local terms energy: -87.133474 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -13.329 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -262.156610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.156610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.156610 (E_RNA) where: Base-Base interactions energy: -182.961 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.001 local terms energy: -79.194427 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -23.901 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: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -263.068158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.068158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.068158 (E_RNA) where: Base-Base interactions energy: -178.458 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.163 local terms energy: -84.446459 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -24.347 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -245.189438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.189438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.189438 (E_RNA) where: Base-Base interactions energy: -170.524 where: short stacking energy: -71.002 Base-Backbone interact. energy: -0.002 local terms energy: -74.663853 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -10.607 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: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -100.565261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.565261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.565261 (E_RNA) where: Base-Base interactions energy: -42.303 where: short stacking energy: -28.412 Base-Backbone interact. energy: -0.460 local terms energy: -57.802858 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -3.761 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: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -88.012297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.012297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.012297 (E_RNA) where: Base-Base interactions energy: -30.696 where: short stacking energy: -23.283 Base-Backbone interact. energy: -0.419 local terms energy: -56.897365 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -9.852 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -93.056279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.056279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.056279 (E_RNA) where: Base-Base interactions energy: -37.019 where: short stacking energy: -31.588 Base-Backbone interact. energy: -0.120 local terms energy: -55.917071 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -4.894 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -287.925804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.925804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.925804 (E_RNA) where: Base-Base interactions energy: -195.357 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.004 local terms energy: -92.565351 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.943 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -274.814858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.814858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.814858 (E_RNA) where: Base-Base interactions energy: -186.173 where: short stacking energy: -75.526 Base-Backbone interact. energy: -0.413 local terms energy: -88.229420 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -24.373 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: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -266.101765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.101765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.101765 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -75.731 Base-Backbone interact. energy: -0.275 local terms energy: -81.575301 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -20.582 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: 287 Temperature: 1.050000 Total energy: -258.708763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.708763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.708763 (E_RNA) where: Base-Base interactions energy: -186.178 where: short stacking energy: -76.319 Base-Backbone interact. energy: -0.112 local terms energy: -72.418737 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -11.622 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -17.049 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -261.726776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.726776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.726776 (E_RNA) where: Base-Base interactions energy: -186.448 where: short stacking energy: -69.211 Base-Backbone interact. energy: -0.003 local terms energy: -75.276646 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -22.899 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -266.926700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.926700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.926700 (E_RNA) where: Base-Base interactions energy: -181.551 where: short stacking energy: -65.874 Base-Backbone interact. energy: -0.096 local terms energy: -85.280080 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -24.881 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: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -235.542134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.542134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.542134 (E_RNA) where: Base-Base interactions energy: -164.010 where: short stacking energy: -64.681 Base-Backbone interact. energy: -0.643 local terms energy: -70.889083 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -9.930 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -8.402 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -111.467013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.467013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.467013 (E_RNA) where: Base-Base interactions energy: -49.372 where: short stacking energy: -28.392 Base-Backbone interact. energy: -0.027 local terms energy: -62.068307 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -7.789 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -88.259007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.259007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259007 (E_RNA) where: Base-Base interactions energy: -37.271 where: short stacking energy: -18.531 Base-Backbone interact. energy: 0.189 local terms energy: -51.177709 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: 3.436 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -81.027920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.027920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.027920 (E_RNA) where: Base-Base interactions energy: -25.002 where: short stacking energy: -22.561 Base-Backbone interact. energy: -0.088 local terms energy: -55.937511 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -0.040 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -285.649671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.649671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.649671 (E_RNA) where: Base-Base interactions energy: -195.669 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.001 local terms energy: -89.979776 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -22.623 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: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -278.690873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.690873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.690873 (E_RNA) where: Base-Base interactions energy: -190.638 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.108 local terms energy: -87.944285 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -10.532 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -268.476138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.476138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.476138 (E_RNA) where: Base-Base interactions energy: -184.528 where: short stacking energy: -72.487 Base-Backbone interact. energy: -0.102 local terms energy: -83.845546 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -23.521 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -260.723995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.723995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.723995 (E_RNA) where: Base-Base interactions energy: -175.096 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.764 local terms energy: -84.863937 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -20.967 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: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -257.361896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.361896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.361896 (E_RNA) where: Base-Base interactions energy: -182.144 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.101 local terms energy: -75.117200 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -21.470 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: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -245.960018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.960018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.960018 (E_RNA) where: Base-Base interactions energy: -169.128 where: short stacking energy: -64.092 Base-Backbone interact. energy: -0.082 local terms energy: -76.749910 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -15.966 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: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -229.331269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.331269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.331269 (E_RNA) where: Base-Base interactions energy: -165.032 where: short stacking energy: -71.903 Base-Backbone interact. energy: -0.119 local terms energy: -64.179498 where: bonds (distance) C4'-P energy: -8.892 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -15.577 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -91.022631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.022631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.022631 (E_RNA) where: Base-Base interactions energy: -34.739 where: short stacking energy: -23.690 Base-Backbone interact. energy: -0.091 local terms energy: -56.192086 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -3.613 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -96.349903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.349903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.349903 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -31.020 Base-Backbone interact. energy: 1.062 local terms energy: -53.786938 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -4.131 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: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -79.289585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.289585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.289585 (E_RNA) where: Base-Base interactions energy: -31.783 where: short stacking energy: -23.744 Base-Backbone interact. energy: -0.376 local terms energy: -47.130810 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -8.822 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -0.355 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: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -282.160971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.160971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.160971 (E_RNA) where: Base-Base interactions energy: -184.465 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.001 local terms energy: -97.694359 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -25.534 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -286.233575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.233575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.233575 (E_RNA) where: Base-Base interactions energy: -199.889 where: short stacking energy: -82.916 Base-Backbone interact. energy: 0.100 local terms energy: -86.444842 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -25.850 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: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -260.538079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.538079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.538079 (E_RNA) where: Base-Base interactions energy: -176.849 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.286 local terms energy: -83.402494 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -10.669 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: 289 Temperature: 1.050000 Total energy: -263.947368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.947368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.947368 (E_RNA) where: Base-Base interactions energy: -179.647 where: short stacking energy: -77.869 Base-Backbone interact. energy: -0.022 local terms energy: -84.278443 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.143 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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -240.492042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.492042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.492042 (E_RNA) where: Base-Base interactions energy: -164.982 where: short stacking energy: -69.051 Base-Backbone interact. energy: -0.282 local terms energy: -75.227683 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -18.838 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -239.751979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.751979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.751979 (E_RNA) where: Base-Base interactions energy: -159.077 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.727 local terms energy: -79.948155 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -9.329 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -239.952003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.952003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.952003 (E_RNA) where: Base-Base interactions energy: -158.115 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.242 local terms energy: -81.595145 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -19.970 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -97.586710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.586710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.586710 (E_RNA) where: Base-Base interactions energy: -39.892 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.519 local terms energy: -57.176040 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -8.786 flat angles P-C4'-P energy: -10.808 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: 289 Temperature: 1.300000 Total energy: -100.257359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.257359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.257359 (E_RNA) where: Base-Base interactions energy: -32.043 where: short stacking energy: -32.043 Base-Backbone interact. energy: -0.116 local terms energy: -68.098283 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -4.416 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -92.231546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.231546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.231546 (E_RNA) where: Base-Base interactions energy: -33.786 where: short stacking energy: -33.659 Base-Backbone interact. energy: -0.003 local terms energy: -58.442739 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -10.860 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -5.450 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -281.814262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.814262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.814262 (E_RNA) where: Base-Base interactions energy: -187.124 where: short stacking energy: -79.403 Base-Backbone interact. energy: -0.002 local terms energy: -94.688363 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -25.006 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -277.165875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.165875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.165875 (E_RNA) where: Base-Base interactions energy: -187.592 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.317 local terms energy: -89.257414 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -21.524 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: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -272.551125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.551125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.551125 (E_RNA) where: Base-Base interactions energy: -186.811 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.363 local terms energy: -85.377799 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -12.611 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -245.485319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.485319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.485319 (E_RNA) where: Base-Base interactions energy: -164.061 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.115 local terms energy: -81.308467 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -17.862 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: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -262.047990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.047990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.047990 (E_RNA) where: Base-Base interactions energy: -178.480 where: short stacking energy: -71.294 Base-Backbone interact. energy: -0.606 local terms energy: -82.962003 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -23.801 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -230.561580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.561580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.561580 (E_RNA) where: Base-Base interactions energy: -153.261 where: short stacking energy: -61.655 Base-Backbone interact. energy: -0.090 local terms energy: -77.209661 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -16.975 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -232.461083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.461083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.461083 (E_RNA) where: Base-Base interactions energy: -160.997 where: short stacking energy: -64.935 Base-Backbone interact. energy: -0.066 local terms energy: -71.398029 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -21.231 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -90.759713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.759713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.759713 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -20.202 Base-Backbone interact. energy: -0.343 local terms energy: -54.690015 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -1.111 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -92.081079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.081079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.081079 (E_RNA) where: Base-Base interactions energy: -36.741 where: short stacking energy: -26.911 Base-Backbone interact. energy: -0.068 local terms energy: -55.271803 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -7.336 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -86.904594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.904594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.904594 (E_RNA) where: Base-Base interactions energy: -30.919 where: short stacking energy: -30.919 Base-Backbone interact. energy: -0.106 local terms energy: -55.880443 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -4.577 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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -281.115813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.115813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.115813 (E_RNA) where: Base-Base interactions energy: -194.557 where: short stacking energy: -85.573 Base-Backbone interact. energy: -0.007 local terms energy: -86.551940 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -23.189 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -279.754401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.754401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.754401 (E_RNA) where: Base-Base interactions energy: -190.874 where: short stacking energy: -81.762 Base-Backbone interact. energy: -0.045 local terms energy: -88.834888 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -22.654 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: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -269.856962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.856962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.856962 (E_RNA) where: Base-Base interactions energy: -186.288 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.006 local terms energy: -83.563957 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -24.504 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -269.016502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.016502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.016502 (E_RNA) where: Base-Base interactions energy: -189.128 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.004 local terms energy: -79.883641 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -20.951 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -248.304758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.304758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.304758 (E_RNA) where: Base-Base interactions energy: -163.106 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.004 local terms energy: -85.194561 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -20.476 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -247.122614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.122614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.122614 (E_RNA) where: Base-Base interactions energy: -168.410 where: short stacking energy: -69.037 Base-Backbone interact. energy: -0.474 local terms energy: -78.238844 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -14.534 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: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -218.397068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.397068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.397068 (E_RNA) where: Base-Base interactions energy: -149.701 where: short stacking energy: -66.201 Base-Backbone interact. energy: -0.246 local terms energy: -68.450799 where: bonds (distance) C4'-P energy: -7.726 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -19.406 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -86.400679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.400679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.400679 (E_RNA) where: Base-Base interactions energy: -24.134 where: short stacking energy: -22.755 Base-Backbone interact. energy: -1.397 local terms energy: -60.869841 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -2.239 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: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -96.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.210643 (E_RNA) where: Base-Base interactions energy: -37.527 where: short stacking energy: -29.053 Base-Backbone interact. energy: -0.508 local terms energy: -58.175653 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -6.702 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: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -82.489613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.489613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.489613 (E_RNA) where: Base-Base interactions energy: -24.748 where: short stacking energy: -15.725 Base-Backbone interact. energy: -0.376 local terms energy: -57.365531 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: 5.441 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -284.062269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.062269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.062269 (E_RNA) where: Base-Base interactions energy: -195.155 where: short stacking energy: -83.195 Base-Backbone interact. energy: 0.821 local terms energy: -89.727560 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -22.347 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -275.374073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.374073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.374073 (E_RNA) where: Base-Base interactions energy: -186.790 where: short stacking energy: -75.113 Base-Backbone interact. energy: -0.002 local terms energy: -88.581620 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -25.406 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -280.538487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.538487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.538487 (E_RNA) where: Base-Base interactions energy: -191.569 where: short stacking energy: -81.368 Base-Backbone interact. energy: -0.124 local terms energy: -88.845568 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -28.171 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -256.574748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.574748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.574748 (E_RNA) where: Base-Base interactions energy: -177.428 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.111 local terms energy: -79.035814 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -20.880 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -256.676937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.676937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.676937 (E_RNA) where: Base-Base interactions energy: -178.553 where: short stacking energy: -67.384 Base-Backbone interact. energy: -0.236 local terms energy: -77.887327 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -22.024 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: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -231.460577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.460577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.460577 (E_RNA) where: Base-Base interactions energy: -160.060 where: short stacking energy: -65.973 Base-Backbone interact. energy: -0.074 local terms energy: -71.326334 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -3.082 tors. eta vs tors. theta energy: -15.032 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -232.427941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.427941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.427941 (E_RNA) where: Base-Base interactions energy: -169.917 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.457 local terms energy: -62.054575 where: bonds (distance) C4'-P energy: -7.771 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -16.253 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -88.525895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.525895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.525895 (E_RNA) where: Base-Base interactions energy: -33.707 where: short stacking energy: -24.907 Base-Backbone interact. energy: -0.041 local terms energy: -54.777365 where: bonds (distance) C4'-P energy: -8.035 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -4.654 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: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -86.040843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.040843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.040843 (E_RNA) where: Base-Base interactions energy: -25.603 where: short stacking energy: -25.603 Base-Backbone interact. energy: 1.811 local terms energy: -62.248760 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -8.564 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: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -81.433514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.433514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.433514 (E_RNA) where: Base-Base interactions energy: -39.297 where: short stacking energy: -29.848 Base-Backbone interact. energy: -0.490 local terms energy: -41.646804 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -0.876 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: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -281.499894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.499894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.499894 (E_RNA) where: Base-Base interactions energy: -194.544 where: short stacking energy: -82.138 Base-Backbone interact. energy: 0.172 local terms energy: -87.128170 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -24.956 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: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -275.744648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.744648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.744648 (E_RNA) where: Base-Base interactions energy: -184.231 where: short stacking energy: -72.825 Base-Backbone interact. energy: -1.118 local terms energy: -90.395812 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -12.239 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -261.457268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.457268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.457268 (E_RNA) where: Base-Base interactions energy: -177.319 where: short stacking energy: -71.324 Base-Backbone interact. energy: -0.619 local terms energy: -83.518789 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -20.859 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -257.655783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.655783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.655783 (E_RNA) where: Base-Base interactions energy: -171.998 where: short stacking energy: -70.663 Base-Backbone interact. energy: -0.282 local terms energy: -85.375236 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -19.222 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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -247.857830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.857830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.857830 (E_RNA) where: Base-Base interactions energy: -168.706 where: short stacking energy: -69.304 Base-Backbone interact. energy: -0.577 local terms energy: -78.575147 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -19.113 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -247.534993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.534993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.534993 (E_RNA) where: Base-Base interactions energy: -163.999 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.002 local terms energy: -83.533474 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -21.730 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -238.970483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.970483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.970483 (E_RNA) where: Base-Base interactions energy: -166.292 where: short stacking energy: -70.906 Base-Backbone interact. energy: 2.299 local terms energy: -74.977801 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -20.125 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: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -107.080463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.080463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.080463 (E_RNA) where: Base-Base interactions energy: -45.395 where: short stacking energy: -41.223 Base-Backbone interact. energy: -0.182 local terms energy: -61.502813 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -11.199 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: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -84.350257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.350257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.350257 (E_RNA) where: Base-Base interactions energy: -31.620 where: short stacking energy: -31.620 Base-Backbone interact. energy: 1.072 local terms energy: -53.802246 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -2.188 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -85.484355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.484355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.484355 (E_RNA) where: Base-Base interactions energy: -28.716 where: short stacking energy: -26.674 Base-Backbone interact. energy: -0.839 local terms energy: -55.929416 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -4.750 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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -282.269184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.269184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.269184 (E_RNA) where: Base-Base interactions energy: -198.727 where: short stacking energy: -81.408 Base-Backbone interact. energy: -0.101 local terms energy: -83.441370 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -25.929 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -273.901509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.901509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.901509 (E_RNA) where: Base-Base interactions energy: -186.085 where: short stacking energy: -78.074 Base-Backbone interact. energy: -0.009 local terms energy: -87.807112 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -274.143708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.143708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.143708 (E_RNA) where: Base-Base interactions energy: -185.418 where: short stacking energy: -77.005 Base-Backbone interact. energy: 0.105 local terms energy: -88.830961 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -24.655 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: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -262.856484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.856484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.856484 (E_RNA) where: Base-Base interactions energy: -181.539 where: short stacking energy: -72.758 Base-Backbone interact. energy: -1.136 local terms energy: -80.181557 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -22.471 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -264.365518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.365518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.365518 (E_RNA) where: Base-Base interactions energy: -181.851 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.033 local terms energy: -82.481573 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -21.793 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -235.379704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.379704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.379704 (E_RNA) where: Base-Base interactions energy: -164.666 where: short stacking energy: -64.221 Base-Backbone interact. energy: -0.099 local terms energy: -70.614424 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -20.710 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -232.980518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.980518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.980518 (E_RNA) where: Base-Base interactions energy: -157.845 where: short stacking energy: -67.557 Base-Backbone interact. energy: -0.668 local terms energy: -74.467493 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -18.206 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: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -92.001442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.001442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.001442 (E_RNA) where: Base-Base interactions energy: -33.299 where: short stacking energy: -33.078 Base-Backbone interact. energy: -0.131 local terms energy: -58.571688 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -10.694 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -86.062194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.062194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.062194 (E_RNA) where: Base-Base interactions energy: -41.464 where: short stacking energy: -20.664 Base-Backbone interact. energy: -0.287 local terms energy: -44.311037 where: bonds (distance) C4'-P energy: -7.747 bonds (distance) P-C4' energy: -8.016 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.609 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: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -78.981634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.981634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.981634 (E_RNA) where: Base-Base interactions energy: -24.195 where: short stacking energy: -24.195 Base-Backbone interact. energy: -0.018 local terms energy: -54.768733 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -3.207 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: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -282.597575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.597575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.597575 (E_RNA) where: Base-Base interactions energy: -191.179 where: short stacking energy: -75.361 Base-Backbone interact. energy: -0.153 local terms energy: -91.265623 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -26.694 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -281.784717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.784717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.784717 (E_RNA) where: Base-Base interactions energy: -192.035 where: short stacking energy: -84.380 Base-Backbone interact. energy: -0.334 local terms energy: -89.415930 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -26.345 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: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -281.339517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.339517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.339517 (E_RNA) where: Base-Base interactions energy: -193.465 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.074 local terms energy: -87.800869 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -24.974 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -263.190377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.190377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.190377 (E_RNA) where: Base-Base interactions energy: -175.934 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.005 local terms energy: -87.251157 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -14.538 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -251.759737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.759737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.759737 (E_RNA) where: Base-Base interactions energy: -169.460 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.112 local terms energy: -82.187177 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -26.488 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: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -259.234388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.234388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.234388 (E_RNA) where: Base-Base interactions energy: -182.331 where: short stacking energy: -68.864 Base-Backbone interact. energy: -0.002 local terms energy: -76.901765 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -10.779 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -23.181 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -235.977670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.977670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.977670 (E_RNA) where: Base-Base interactions energy: -162.496 where: short stacking energy: -66.208 Base-Backbone interact. energy: -0.017 local terms energy: -73.464582 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -18.130 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -89.740263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.740263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.740263 (E_RNA) where: Base-Base interactions energy: -30.405 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.099 local terms energy: -59.235941 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -3.496 tors. eta vs tors. theta energy: -6.583 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: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -98.140386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.140386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.140386 (E_RNA) where: Base-Base interactions energy: -43.021 where: short stacking energy: -17.499 Base-Backbone interact. energy: -0.028 local terms energy: -55.091926 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: 5.874 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -81.219790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.219790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.219790 (E_RNA) where: Base-Base interactions energy: -29.148 where: short stacking energy: -18.869 Base-Backbone interact. energy: 0.032 local terms energy: -52.104001 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -2.869 tors. eta vs tors. theta energy: -4.245 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: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -279.019575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.019575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.019575 (E_RNA) where: Base-Base interactions energy: -188.929 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.008 local terms energy: -90.082299 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -13.424 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -280.913031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.913031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.913031 (E_RNA) where: Base-Base interactions energy: -196.522 where: short stacking energy: -78.063 Base-Backbone interact. energy: -0.597 local terms energy: -83.794398 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -24.858 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: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -256.597869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.597869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.597869 (E_RNA) where: Base-Base interactions energy: -180.708 where: short stacking energy: -70.548 Base-Backbone interact. energy: -0.006 local terms energy: -75.884038 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -19.561 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -258.975844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.975844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.975844 (E_RNA) where: Base-Base interactions energy: -187.112 where: short stacking energy: -80.323 Base-Backbone interact. energy: -0.476 local terms energy: -71.387786 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -8.567 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -9.403 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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -249.331699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.331699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.331699 (E_RNA) where: Base-Base interactions energy: -163.665 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.001 local terms energy: -85.665380 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -10.544 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: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -247.224876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.224876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.224876 (E_RNA) where: Base-Base interactions energy: -168.829 where: short stacking energy: -73.724 Base-Backbone interact. energy: -0.001 local terms energy: -78.394354 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -22.236 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -238.407644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.407644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.407644 (E_RNA) where: Base-Base interactions energy: -156.010 where: short stacking energy: -70.908 Base-Backbone interact. energy: -0.004 local terms energy: -82.393601 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -23.086 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -87.960988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.960988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.960988 (E_RNA) where: Base-Base interactions energy: -31.565 where: short stacking energy: -20.462 Base-Backbone interact. energy: -0.075 local terms energy: -56.320403 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -0.242 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -83.275290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.275290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.275290 (E_RNA) where: Base-Base interactions energy: -26.931 where: short stacking energy: -26.931 Base-Backbone interact. energy: -0.226 local terms energy: -56.118515 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -3.837 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -81.353725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.353725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.353725 (E_RNA) where: Base-Base interactions energy: -28.059 where: short stacking energy: -25.093 Base-Backbone interact. energy: -0.584 local terms energy: -52.710858 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -1.220 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -278.829346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.829346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.829346 (E_RNA) where: Base-Base interactions energy: -186.171 where: short stacking energy: -76.326 Base-Backbone interact. energy: -0.001 local terms energy: -92.656675 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -26.397 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -276.270383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.270383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.270383 (E_RNA) where: Base-Base interactions energy: -193.976 where: short stacking energy: -76.101 Base-Backbone interact. energy: -0.009 local terms energy: -82.285410 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -23.061 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: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -258.266457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.266457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.266457 (E_RNA) where: Base-Base interactions energy: -178.565 where: short stacking energy: -74.481 Base-Backbone interact. energy: -0.177 local terms energy: -79.523885 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -21.544 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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -264.060628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.060628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.060628 (E_RNA) where: Base-Base interactions energy: -192.300 where: short stacking energy: -75.497 Base-Backbone interact. energy: 1.477 local terms energy: -73.238074 where: bonds (distance) C4'-P energy: -5.608 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -19.634 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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -232.914242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.914242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.914242 (E_RNA) where: Base-Base interactions energy: -160.121 where: short stacking energy: -60.622 Base-Backbone interact. energy: 0.519 local terms energy: -73.312829 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -13.455 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: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -249.008471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.008471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.008471 (E_RNA) where: Base-Base interactions energy: -178.159 where: short stacking energy: -79.715 Base-Backbone interact. energy: -0.008 local terms energy: -70.841484 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -6.563 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: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -242.570369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.570369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.570369 (E_RNA) where: Base-Base interactions energy: -161.198 where: short stacking energy: -67.708 Base-Backbone interact. energy: -0.862 local terms energy: -80.510949 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -19.193 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -84.646316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.646316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.646316 (E_RNA) where: Base-Base interactions energy: -32.602 where: short stacking energy: -32.602 Base-Backbone interact. energy: 0.502 local terms energy: -52.546466 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -10.175 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -6.165 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: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -88.521296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.521296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.521296 (E_RNA) where: Base-Base interactions energy: -34.069 where: short stacking energy: -25.151 Base-Backbone interact. energy: 0.472 local terms energy: -54.923864 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -4.553 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -88.299440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.299440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.299440 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -12.097 Base-Backbone interact. energy: -0.738 local terms energy: -55.765220 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -1.137 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: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -287.560721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.560721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.560721 (E_RNA) where: Base-Base interactions energy: -201.494 where: short stacking energy: -87.372 Base-Backbone interact. energy: -0.002 local terms energy: -86.064641 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -23.698 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: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -275.886667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.886667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.886667 (E_RNA) where: Base-Base interactions energy: -187.261 where: short stacking energy: -79.149 Base-Backbone interact. energy: 0.991 local terms energy: -89.616986 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -24.636 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: 298 Temperature: 1.000000 Total energy: -267.624329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.624329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.624329 (E_RNA) where: Base-Base interactions energy: -186.308 where: short stacking energy: -77.792 Base-Backbone interact. energy: -0.004 local terms energy: -81.312171 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -23.784 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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -262.398103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.398103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.398103 (E_RNA) where: Base-Base interactions energy: -191.352 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.017 local terms energy: -71.028731 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -9.364 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -253.190419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.190419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.190419 (E_RNA) where: Base-Base interactions energy: -175.758 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.020 local terms energy: -77.413253 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -20.029 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -241.578244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.578244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.578244 (E_RNA) where: Base-Base interactions energy: -162.246 where: short stacking energy: -60.965 Base-Backbone interact. energy: -0.004 local terms energy: -79.328317 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -17.065 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: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -236.912185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.912185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.912185 (E_RNA) where: Base-Base interactions energy: -165.666 where: short stacking energy: -68.053 Base-Backbone interact. energy: -0.002 local terms energy: -71.244007 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -19.774 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: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -100.818728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.818728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.818728 (E_RNA) where: Base-Base interactions energy: -37.302 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.113 local terms energy: -63.403341 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -82.168522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.168522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.168522 (E_RNA) where: Base-Base interactions energy: -24.614 where: short stacking energy: -21.839 Base-Backbone interact. energy: -0.331 local terms energy: -57.223561 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -0.304 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -85.821363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.821363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.821363 (E_RNA) where: Base-Base interactions energy: -29.399 where: short stacking energy: -17.219 Base-Backbone interact. energy: -0.152 local terms energy: -56.269776 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -0.842 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -276.666178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.666178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.666178 (E_RNA) where: Base-Base interactions energy: -189.047 where: short stacking energy: -83.235 Base-Backbone interact. energy: -0.100 local terms energy: -87.518868 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -24.592 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -276.508741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.508741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.508741 (E_RNA) where: Base-Base interactions energy: -188.293 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.011 local terms energy: -88.204217 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -24.735 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: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -267.481897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.481897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.481897 (E_RNA) where: Base-Base interactions energy: -183.112 where: short stacking energy: -74.134 Base-Backbone interact. energy: -0.308 local terms energy: -84.061752 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -12.709 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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -266.370077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.370077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.370077 (E_RNA) where: Base-Base interactions energy: -182.389 where: short stacking energy: -71.624 Base-Backbone interact. energy: -0.001 local terms energy: -83.980606 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -23.410 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -263.764623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.764623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.764623 (E_RNA) where: Base-Base interactions energy: -187.330 where: short stacking energy: -79.013 Base-Backbone interact. energy: -0.009 local terms energy: -76.424741 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -9.146 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -257.225292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.225292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.225292 (E_RNA) where: Base-Base interactions energy: -174.627 where: short stacking energy: -71.354 Base-Backbone interact. energy: 0.259 local terms energy: -82.857909 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.820 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -242.659005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.659005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.659005 (E_RNA) where: Base-Base interactions energy: -164.656 where: short stacking energy: -68.813 Base-Backbone interact. energy: -0.355 local terms energy: -77.647776 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -9.289 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -91.903626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.903626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.903626 (E_RNA) where: Base-Base interactions energy: -28.834 where: short stacking energy: -28.834 Base-Backbone interact. energy: -0.169 local terms energy: -62.901246 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -12.067 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -94.085385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.085385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.085385 (E_RNA) where: Base-Base interactions energy: -34.670 where: short stacking energy: -34.670 Base-Backbone interact. energy: -0.083 local terms energy: -59.332508 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -7.032 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: 299 Temperature: 1.350000 Total energy: -78.815887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.815887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.815887 (E_RNA) where: Base-Base interactions energy: -24.159 where: short stacking energy: -19.950 Base-Backbone interact. energy: -1.422 local terms energy: -53.234867 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -6.752 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -280.876455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.876455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.876455 (E_RNA) where: Base-Base interactions energy: -188.933 where: short stacking energy: -78.440 Base-Backbone interact. energy: -0.031 local terms energy: -91.912428 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -21.318 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: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -283.350600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.350600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.350600 (E_RNA) where: Base-Base interactions energy: -194.547 where: short stacking energy: -82.588 Base-Backbone interact. energy: -0.091 local terms energy: -88.712600 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -25.938 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -277.655935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.655935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.655935 (E_RNA) where: Base-Base interactions energy: -193.005 where: short stacking energy: -85.206 Base-Backbone interact. energy: -0.003 local terms energy: -84.648116 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -26.401 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -272.499177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.499177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.499177 (E_RNA) where: Base-Base interactions energy: -192.090 where: short stacking energy: -78.396 Base-Backbone interact. energy: -0.000 local terms energy: -80.408748 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -25.412 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: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -256.546306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.546306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.546306 (E_RNA) where: Base-Base interactions energy: -177.210 where: short stacking energy: -72.985 Base-Backbone interact. energy: -0.288 local terms energy: -79.048300 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -20.708 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: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -259.651092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.651092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.651092 (E_RNA) where: Base-Base interactions energy: -178.075 where: short stacking energy: -74.129 Base-Backbone interact. energy: -0.439 local terms energy: -81.136772 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -24.345 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -233.225555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.225555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.225555 (E_RNA) where: Base-Base interactions energy: -153.068 where: short stacking energy: -60.847 Base-Backbone interact. energy: -0.496 local terms energy: -79.661919 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -18.201 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -104.828185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.828185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.828185 (E_RNA) where: Base-Base interactions energy: -43.553 where: short stacking energy: -26.267 Base-Backbone interact. energy: -0.431 local terms energy: -60.844472 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -10.890 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: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -93.816281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.816281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.816281 (E_RNA) where: Base-Base interactions energy: -30.946 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.025 local terms energy: -62.845270 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -14.401 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -83.179778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.179778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.179778 (E_RNA) where: Base-Base interactions energy: -39.844 where: short stacking energy: -20.193 Base-Backbone interact. energy: -0.740 local terms energy: -42.595745 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: 1.748 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -277.512866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.512866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.512866 (E_RNA) where: Base-Base interactions energy: -186.803 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.019 local terms energy: -90.690965 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -22.322 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: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -284.881754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.881754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.881754 (E_RNA) where: Base-Base interactions energy: -199.185 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.001 local terms energy: -85.695511 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -22.439 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -267.480201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.480201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.480201 (E_RNA) where: Base-Base interactions energy: -185.847 where: short stacking energy: -74.106 Base-Backbone interact. energy: -0.226 local terms energy: -81.406291 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -12.141 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -266.983564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.983564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.983564 (E_RNA) where: Base-Base interactions energy: -183.668 where: short stacking energy: -71.802 Base-Backbone interact. energy: -0.297 local terms energy: -83.018607 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -22.578 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: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -269.623413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.623413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.623413 (E_RNA) where: Base-Base interactions energy: -188.428 where: short stacking energy: -73.958 Base-Backbone interact. energy: -0.002 local terms energy: -81.193490 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -8.424 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -24.271 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: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -264.047314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.047314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.047314 (E_RNA) where: Base-Base interactions energy: -183.627 where: short stacking energy: -67.310 Base-Backbone interact. energy: -0.078 local terms energy: -80.341889 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -20.429 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -261.788459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.788459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.788459 (E_RNA) where: Base-Base interactions energy: -181.688 where: short stacking energy: -73.869 Base-Backbone interact. energy: -0.005 local terms energy: -80.095504 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -21.911 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -92.498953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.498953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.498953 (E_RNA) where: Base-Base interactions energy: -33.190 where: short stacking energy: -31.495 Base-Backbone interact. energy: -0.270 local terms energy: -59.038778 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -2.619 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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -89.372087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.372087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.372087 (E_RNA) where: Base-Base interactions energy: -39.900 where: short stacking energy: -27.611 Base-Backbone interact. energy: -0.095 local terms energy: -49.377229 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -1.724 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: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -88.156305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.156305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.156305 (E_RNA) where: Base-Base interactions energy: -32.823 where: short stacking energy: -29.835 Base-Backbone interact. energy: -0.350 local terms energy: -54.982678 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -0.350 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: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -284.882927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.882927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.882927 (E_RNA) where: Base-Base interactions energy: -190.426 where: short stacking energy: -80.979 Base-Backbone interact. energy: -0.001 local terms energy: -94.456313 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -23.850 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: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -270.406318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.406318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.406318 (E_RNA) where: Base-Base interactions energy: -183.542 where: short stacking energy: -72.782 Base-Backbone interact. energy: -0.380 local terms energy: -86.484129 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -22.052 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -272.476763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.476763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.476763 (E_RNA) where: Base-Base interactions energy: -189.482 where: short stacking energy: -80.247 Base-Backbone interact. energy: 0.374 local terms energy: -83.368538 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -251.165382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.165382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.165382 (E_RNA) where: Base-Base interactions energy: -170.388 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.790 local terms energy: -79.987543 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -20.972 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: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -270.406987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.406987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.406987 (E_RNA) where: Base-Base interactions energy: -183.460 where: short stacking energy: -79.188 Base-Backbone interact. energy: -0.710 local terms energy: -86.236871 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -10.311 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -235.731413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.731413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.731413 (E_RNA) where: Base-Base interactions energy: -172.571 where: short stacking energy: -75.842 Base-Backbone interact. energy: 2.687 local terms energy: -65.847283 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -12.119 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: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -251.845021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.845021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.845021 (E_RNA) where: Base-Base interactions energy: -171.892 where: short stacking energy: -70.496 Base-Backbone interact. energy: -1.093 local terms energy: -78.859512 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -18.615 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: 302 Temperature: 1.250000 Total energy: -96.928614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.928614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.928614 (E_RNA) where: Base-Base interactions energy: -38.914 where: short stacking energy: -24.459 Base-Backbone interact. energy: -0.554 local terms energy: -57.460712 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: 0.807 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -81.979457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.979457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.979457 (E_RNA) where: Base-Base interactions energy: -25.892 where: short stacking energy: -19.728 Base-Backbone interact. energy: -0.110 local terms energy: -55.977792 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -4.710 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -88.425854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.425854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.425854 (E_RNA) where: Base-Base interactions energy: -51.052 where: short stacking energy: -23.246 Base-Backbone interact. energy: -0.210 local terms energy: -37.164262 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.798 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: 3.027 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: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -283.547810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.547810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.547810 (E_RNA) where: Base-Base interactions energy: -193.689 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.213 local terms energy: -89.646732 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -21.925 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: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -278.131921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.131921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.131921 (E_RNA) where: Base-Base interactions energy: -187.585 where: short stacking energy: -75.662 Base-Backbone interact. energy: -0.055 local terms energy: -90.491429 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -24.434 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -274.265259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.265259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.265259 (E_RNA) where: Base-Base interactions energy: -191.416 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.001 local terms energy: -82.848755 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -25.074 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: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -271.825015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.825015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.825015 (E_RNA) where: Base-Base interactions energy: -184.886 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.000 local terms energy: -86.938314 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -23.472 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -256.732442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.732442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.732442 (E_RNA) where: Base-Base interactions energy: -170.946 where: short stacking energy: -74.412 Base-Backbone interact. energy: -0.003 local terms energy: -85.783207 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -238.002607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.002607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.002607 (E_RNA) where: Base-Base interactions energy: -158.481 where: short stacking energy: -58.936 Base-Backbone interact. energy: 0.053 local terms energy: -79.575475 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -19.253 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: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -236.848996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.848996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.848996 (E_RNA) where: Base-Base interactions energy: -169.401 where: short stacking energy: -68.276 Base-Backbone interact. energy: -0.001 local terms energy: -67.446781 where: bonds (distance) C4'-P energy: -5.127 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -19.414 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -84.786091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.786091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.786091 (E_RNA) where: Base-Base interactions energy: -31.011 where: short stacking energy: -31.011 Base-Backbone interact. energy: -0.801 local terms energy: -52.973451 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -8.511 flat angles P-C4'-P energy: -3.833 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: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -93.709683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.709683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.709683 (E_RNA) where: Base-Base interactions energy: -43.584 where: short stacking energy: -34.944 Base-Backbone interact. energy: 0.023 local terms energy: -50.149006 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: 0.793 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -95.852975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.852975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.852975 (E_RNA) where: Base-Base interactions energy: -39.109 where: short stacking energy: -21.494 Base-Backbone interact. energy: 0.100 local terms energy: -56.843019 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: 0.537 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -285.694901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.694901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.694901 (E_RNA) where: Base-Base interactions energy: -196.879 where: short stacking energy: -82.614 Base-Backbone interact. energy: -0.100 local terms energy: -88.715573 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -25.307 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -278.519452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.519452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.519452 (E_RNA) where: Base-Base interactions energy: -191.452 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.089 local terms energy: -86.978581 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -24.002 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -262.366419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.366419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.366419 (E_RNA) where: Base-Base interactions energy: -173.298 where: short stacking energy: -73.091 Base-Backbone interact. energy: -0.011 local terms energy: -89.056862 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -21.617 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -278.439729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.439729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.439729 (E_RNA) where: Base-Base interactions energy: -197.726 where: short stacking energy: -81.698 Base-Backbone interact. energy: -0.013 local terms energy: -80.700877 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -22.724 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -271.798821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.798821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.798821 (E_RNA) where: Base-Base interactions energy: -183.687 where: short stacking energy: -79.579 Base-Backbone interact. energy: -0.000 local terms energy: -88.111223 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -24.883 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -238.314038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.314038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.314038 (E_RNA) where: Base-Base interactions energy: -165.597 where: short stacking energy: -56.825 Base-Backbone interact. energy: 0.919 local terms energy: -73.636152 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -11.765 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -253.428456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.428456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.428456 (E_RNA) where: Base-Base interactions energy: -183.284 where: short stacking energy: -71.991 Base-Backbone interact. energy: -0.002 local terms energy: -70.142278 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -10.003 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -24.094 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: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -85.832596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.832596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.832596 (E_RNA) where: Base-Base interactions energy: -32.588 where: short stacking energy: -33.788 Base-Backbone interact. energy: -0.369 local terms energy: -52.875971 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -3.943 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: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -86.469144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.469144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.469144 (E_RNA) where: Base-Base interactions energy: -28.582 where: short stacking energy: -25.469 Base-Backbone interact. energy: 0.101 local terms energy: -57.987869 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -10.842 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -89.226612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.226612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.226612 (E_RNA) where: Base-Base interactions energy: -36.671 where: short stacking energy: -28.637 Base-Backbone interact. energy: -0.136 local terms energy: -52.420200 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -3.822 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -289.842793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.842793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.842793 (E_RNA) where: Base-Base interactions energy: -199.716 where: short stacking energy: -84.354 Base-Backbone interact. energy: -0.627 local terms energy: -89.500049 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -26.223 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: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -281.459449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.459449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.459449 (E_RNA) where: Base-Base interactions energy: -195.554 where: short stacking energy: -79.899 Base-Backbone interact. energy: -0.001 local terms energy: -85.904488 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -12.362 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -272.956257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.956257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.956257 (E_RNA) where: Base-Base interactions energy: -188.113 where: short stacking energy: -74.295 Base-Backbone interact. energy: -0.001 local terms energy: -84.842290 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -25.118 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -252.062971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.062971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.062971 (E_RNA) where: Base-Base interactions energy: -177.894 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.004 local terms energy: -74.165014 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -3.942 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -265.976502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.976502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.976502 (E_RNA) where: Base-Base interactions energy: -184.227 where: short stacking energy: -75.926 Base-Backbone interact. energy: -0.001 local terms energy: -81.747646 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -24.428 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -241.626682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.626682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.626682 (E_RNA) where: Base-Base interactions energy: -163.290 where: short stacking energy: -68.566 Base-Backbone interact. energy: -0.012 local terms energy: -78.324737 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -20.426 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -239.892144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.892144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.892144 (E_RNA) where: Base-Base interactions energy: -170.314 where: short stacking energy: -59.492 Base-Backbone interact. energy: -0.132 local terms energy: -69.446218 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -9.310 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -95.865912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.865912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.865912 (E_RNA) where: Base-Base interactions energy: -46.126 where: short stacking energy: -46.126 Base-Backbone interact. energy: -0.079 local terms energy: -49.660617 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -6.203 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -85.997610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.997610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.997610 (E_RNA) where: Base-Base interactions energy: -33.100 where: short stacking energy: -24.036 Base-Backbone interact. energy: -0.154 local terms energy: -52.744029 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -3.896 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -87.043184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.043184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.043184 (E_RNA) where: Base-Base interactions energy: -41.659 where: short stacking energy: -26.360 Base-Backbone interact. energy: -0.086 local terms energy: -45.298041 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -10.194 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: 2.389 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -290.725858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.725858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.725858 (E_RNA) where: Base-Base interactions energy: -198.978 where: short stacking energy: -83.575 Base-Backbone interact. energy: -0.001 local terms energy: -91.746660 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -23.690 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -280.987762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.987762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.987762 (E_RNA) where: Base-Base interactions energy: -193.502 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.001 local terms energy: -87.485264 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -23.339 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -253.385471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.385471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.385471 (E_RNA) where: Base-Base interactions energy: -174.429 where: short stacking energy: -67.366 Base-Backbone interact. energy: -0.002 local terms energy: -78.954698 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -19.884 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -257.956801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.956801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.956801 (E_RNA) where: Base-Base interactions energy: -183.907 where: short stacking energy: -73.398 Base-Backbone interact. energy: -0.053 local terms energy: -73.996363 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -21.182 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -252.743283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.743283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.743283 (E_RNA) where: Base-Base interactions energy: -177.159 where: short stacking energy: -73.612 Base-Backbone interact. energy: -0.004 local terms energy: -75.580340 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -22.521 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: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -239.623812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.623812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.623812 (E_RNA) where: Base-Base interactions energy: -167.031 where: short stacking energy: -71.176 Base-Backbone interact. energy: -0.012 local terms energy: -72.580990 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -19.551 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: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -259.761852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.761852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.761852 (E_RNA) where: Base-Base interactions energy: -172.526 where: short stacking energy: -73.396 Base-Backbone interact. energy: -0.007 local terms energy: -87.228688 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -13.460 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -103.635613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.635613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.635613 (E_RNA) where: Base-Base interactions energy: -45.093 where: short stacking energy: -40.158 Base-Backbone interact. energy: -0.371 local terms energy: -58.171749 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -6.094 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -86.779995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.779995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.779995 (E_RNA) where: Base-Base interactions energy: -26.126 where: short stacking energy: -23.874 Base-Backbone interact. energy: -0.029 local terms energy: -60.624969 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -9.652 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -85.624226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.624226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.624226 (E_RNA) where: Base-Base interactions energy: -38.018 where: short stacking energy: -31.140 Base-Backbone interact. energy: -0.417 local terms energy: -47.189366 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -4.751 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -4.309 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: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -281.822894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.822894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.822894 (E_RNA) where: Base-Base interactions energy: -191.044 where: short stacking energy: -81.772 Base-Backbone interact. energy: -0.399 local terms energy: -90.380220 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -23.991 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -279.373043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.373043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.373043 (E_RNA) where: Base-Base interactions energy: -196.069 where: short stacking energy: -82.364 Base-Backbone interact. energy: -0.498 local terms energy: -82.806832 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -23.992 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -270.106553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.106553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.106553 (E_RNA) where: Base-Base interactions energy: -192.445 where: short stacking energy: -78.031 Base-Backbone interact. energy: -0.021 local terms energy: -77.640149 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -23.515 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -269.236632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.236632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.236632 (E_RNA) where: Base-Base interactions energy: -182.620 where: short stacking energy: -72.393 Base-Backbone interact. energy: -0.011 local terms energy: -86.605750 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -25.487 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -250.540417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.540417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.540417 (E_RNA) where: Base-Base interactions energy: -166.207 where: short stacking energy: -73.629 Base-Backbone interact. energy: -1.641 local terms energy: -82.692147 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -14.947 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: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -240.069514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.069514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.069514 (E_RNA) where: Base-Base interactions energy: -162.022 where: short stacking energy: -72.281 Base-Backbone interact. energy: -0.632 local terms energy: -77.415500 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -15.747 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -239.216200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.216200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.216200 (E_RNA) where: Base-Base interactions energy: -173.046 where: short stacking energy: -66.956 Base-Backbone interact. energy: -0.079 local terms energy: -66.090368 where: bonds (distance) C4'-P energy: -7.036 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -15.920 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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -87.909920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.909920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.909920 (E_RNA) where: Base-Base interactions energy: -37.758 where: short stacking energy: -20.276 Base-Backbone interact. energy: 1.495 local terms energy: -51.646837 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: 2.549 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: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -94.002311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.002311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.002311 (E_RNA) where: Base-Base interactions energy: -30.433 where: short stacking energy: -30.059 Base-Backbone interact. energy: 0.101 local terms energy: -63.669901 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -10.116 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: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -81.083322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.083322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.083322 (E_RNA) where: Base-Base interactions energy: -26.600 where: short stacking energy: -25.931 Base-Backbone interact. energy: -1.010 local terms energy: -53.473688 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -0.320 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -286.962611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.962611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.962611 (E_RNA) where: Base-Base interactions energy: -195.618 where: short stacking energy: -82.902 Base-Backbone interact. energy: -0.265 local terms energy: -91.079384 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -25.514 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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -281.956527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.956527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.956527 (E_RNA) where: Base-Base interactions energy: -193.568 where: short stacking energy: -83.519 Base-Backbone interact. energy: -0.584 local terms energy: -87.804717 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -24.552 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: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -257.161615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.161615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.161615 (E_RNA) where: Base-Base interactions energy: -174.953 where: short stacking energy: -67.691 Base-Backbone interact. energy: -0.666 local terms energy: -81.542617 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -23.005 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -248.937970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.937970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.937970 (E_RNA) where: Base-Base interactions energy: -169.476 where: short stacking energy: -61.050 Base-Backbone interact. energy: -0.106 local terms energy: -79.355880 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -11.141 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -261.088771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.088771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.088771 (E_RNA) where: Base-Base interactions energy: -172.681 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.160 local terms energy: -88.247563 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -23.362 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: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -233.510435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.510435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.510435 (E_RNA) where: Base-Base interactions energy: -160.735 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.075 local terms energy: -72.700780 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -8.895 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -233.135039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.135039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.135039 (E_RNA) where: Base-Base interactions energy: -161.570 where: short stacking energy: -63.596 Base-Backbone interact. energy: -0.126 local terms energy: -71.438999 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -15.902 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -91.878335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.878335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.878335 (E_RNA) where: Base-Base interactions energy: -34.236 where: short stacking energy: -34.836 Base-Backbone interact. energy: 2.630 local terms energy: -60.272460 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -3.672 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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -108.561022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.561022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.561022 (E_RNA) where: Base-Base interactions energy: -44.062 where: short stacking energy: -44.062 Base-Backbone interact. energy: -0.050 local terms energy: -64.448988 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -8.500 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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -84.318711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.318711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.318711 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -14.221 Base-Backbone interact. energy: -1.205 local terms energy: -46.377417 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: 0.904 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -279.496391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.496391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.496391 (E_RNA) where: Base-Base interactions energy: -193.454 where: short stacking energy: -82.664 Base-Backbone interact. energy: -0.064 local terms energy: -85.978356 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -23.932 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: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -272.070107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.070107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.070107 (E_RNA) where: Base-Base interactions energy: -183.737 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.368 local terms energy: -87.965548 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -264.225122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.225122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.225122 (E_RNA) where: Base-Base interactions energy: -187.459 where: short stacking energy: -75.773 Base-Backbone interact. energy: -0.003 local terms energy: -76.762544 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -21.601 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -275.124236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.124236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.124236 (E_RNA) where: Base-Base interactions energy: -190.700 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.011 local terms energy: -84.413378 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -21.829 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: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -242.586693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.586693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.586693 (E_RNA) where: Base-Base interactions energy: -159.967 where: short stacking energy: -66.037 Base-Backbone interact. energy: -0.006 local terms energy: -82.614084 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -7.507 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: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -257.584150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.584150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.584150 (E_RNA) where: Base-Base interactions energy: -178.829 where: short stacking energy: -75.903 Base-Backbone interact. energy: 0.708 local terms energy: -79.463269 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -21.894 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -220.131207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.131207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131207 (E_RNA) where: Base-Base interactions energy: -150.109 where: short stacking energy: -56.359 Base-Backbone interact. energy: -0.231 local terms energy: -69.791571 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -8.475 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -90.323232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323232 (E_RNA) where: Base-Base interactions energy: -34.165 where: short stacking energy: -34.765 Base-Backbone interact. energy: -0.202 local terms energy: -55.956831 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -5.826 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -89.098746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.098746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.098746 (E_RNA) where: Base-Base interactions energy: -35.695 where: short stacking energy: -35.277 Base-Backbone interact. energy: -0.152 local terms energy: -53.251739 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -10.140 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -3.868 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: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -95.856826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.856826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.856826 (E_RNA) where: Base-Base interactions energy: -35.410 where: short stacking energy: -35.410 Base-Backbone interact. energy: 1.321 local terms energy: -61.767201 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -10.208 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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -277.895080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.895080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.895080 (E_RNA) where: Base-Base interactions energy: -188.783 where: short stacking energy: -81.064 Base-Backbone interact. energy: 0.746 local terms energy: -89.858074 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -25.730 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -280.242245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.242245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.242245 (E_RNA) where: Base-Base interactions energy: -191.070 where: short stacking energy: -79.167 Base-Backbone interact. energy: -0.279 local terms energy: -88.892838 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -25.101 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -262.203751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.203751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.203751 (E_RNA) where: Base-Base interactions energy: -174.543 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.591 local terms energy: -87.069481 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -20.245 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -264.472117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.472117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.472117 (E_RNA) where: Base-Base interactions energy: -180.943 where: short stacking energy: -70.561 Base-Backbone interact. energy: -0.012 local terms energy: -83.517598 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -24.071 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: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -252.758750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.758750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.758750 (E_RNA) where: Base-Base interactions energy: -166.957 where: short stacking energy: -73.374 Base-Backbone interact. energy: -0.169 local terms energy: -85.632429 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -22.703 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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -250.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.204354 (E_RNA) where: Base-Base interactions energy: -174.221 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.304 local terms energy: -75.679233 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -7.354 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -230.669850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.669850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.669850 (E_RNA) where: Base-Base interactions energy: -150.767 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.240 local terms energy: -79.663320 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.159 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -94.676901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.676901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.676901 (E_RNA) where: Base-Base interactions energy: -40.030 where: short stacking energy: -27.307 Base-Backbone interact. energy: -0.257 local terms energy: -54.389580 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -11.752 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -2.153 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: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -81.607669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.607669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.607669 (E_RNA) where: Base-Base interactions energy: -29.735 where: short stacking energy: -29.735 Base-Backbone interact. energy: -0.086 local terms energy: -51.787190 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -6.726 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -88.353159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.353159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.353159 (E_RNA) where: Base-Base interactions energy: -27.924 where: short stacking energy: -23.556 Base-Backbone interact. energy: 2.576 local terms energy: -63.005378 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -11.950 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: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -280.702264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.702264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.702264 (E_RNA) where: Base-Base interactions energy: -187.973 where: short stacking energy: -75.441 Base-Backbone interact. energy: -0.215 local terms energy: -92.515057 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -25.377 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: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -267.454127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.454127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.454127 (E_RNA) where: Base-Base interactions energy: -178.588 where: short stacking energy: -77.866 Base-Backbone interact. energy: -0.000 local terms energy: -88.866204 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -24.039 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: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -263.428660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.428660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.428660 (E_RNA) where: Base-Base interactions energy: -185.806 where: short stacking energy: -76.610 Base-Backbone interact. energy: -0.002 local terms energy: -77.620284 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -10.994 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -23.221 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -257.516219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.516219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.516219 (E_RNA) where: Base-Base interactions energy: -183.582 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.015 local terms energy: -73.919057 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -8.200 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -240.617354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.617354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.617354 (E_RNA) where: Base-Base interactions energy: -157.894 where: short stacking energy: -61.323 Base-Backbone interact. energy: -0.171 local terms energy: -82.552270 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -10.470 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: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -226.482113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.482113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.482113 (E_RNA) where: Base-Base interactions energy: -145.956 where: short stacking energy: -62.841 Base-Backbone interact. energy: -0.323 local terms energy: -80.203015 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -14.476 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: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -236.183722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.183722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.183722 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.165 local terms energy: -76.375665 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -17.759 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: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -85.535222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.535222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.535222 (E_RNA) where: Base-Base interactions energy: -33.770 where: short stacking energy: -27.978 Base-Backbone interact. energy: -0.375 local terms energy: -51.390302 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -93.992408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.992408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.992408 (E_RNA) where: Base-Base interactions energy: -37.062 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.388 local terms energy: -56.543047 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -5.225 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: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -86.437015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.437015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.437015 (E_RNA) where: Base-Base interactions energy: -37.263 where: short stacking energy: -23.160 Base-Backbone interact. energy: -0.047 local terms energy: -49.127152 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: 1.857 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -278.334334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.334334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.334334 (E_RNA) where: Base-Base interactions energy: -198.131 where: short stacking energy: -83.640 Base-Backbone interact. energy: -0.300 local terms energy: -79.903559 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -6.211 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: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -283.685785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.685785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.685785 (E_RNA) where: Base-Base interactions energy: -193.034 where: short stacking energy: -76.619 Base-Backbone interact. energy: -0.016 local terms energy: -90.635979 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -25.289 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: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -266.858979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.858979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.858979 (E_RNA) where: Base-Base interactions energy: -189.547 where: short stacking energy: -79.394 Base-Backbone interact. energy: -0.334 local terms energy: -76.978488 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -25.793 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -274.575316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.575316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.575316 (E_RNA) where: Base-Base interactions energy: -181.305 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.392 local terms energy: -92.879288 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -25.715 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -228.055086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.055086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.055086 (E_RNA) where: Base-Base interactions energy: -153.334 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.229 local terms energy: -74.491400 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -15.283 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: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -252.396292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.396292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.396292 (E_RNA) where: Base-Base interactions energy: -173.155 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.128 local terms energy: -79.113604 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -24.273 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -261.030064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.030064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.030064 (E_RNA) where: Base-Base interactions energy: -178.659 where: short stacking energy: -64.793 Base-Backbone interact. energy: 1.401 local terms energy: -83.772923 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -24.636 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: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -92.510881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.510881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.510881 (E_RNA) where: Base-Base interactions energy: -32.475 where: short stacking energy: -31.609 Base-Backbone interact. energy: -0.052 local terms energy: -59.983634 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -6.527 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -89.708430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.708430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.708430 (E_RNA) where: Base-Base interactions energy: -33.440 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.185 local terms energy: -56.083423 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -4.620 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -89.692348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.692348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.692348 (E_RNA) where: Base-Base interactions energy: -31.679 where: short stacking energy: -31.272 Base-Backbone interact. energy: -0.130 local terms energy: -57.882801 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -4.163 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -282.329120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.329120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.329120 (E_RNA) where: Base-Base interactions energy: -191.245 where: short stacking energy: -79.336 Base-Backbone interact. energy: -0.004 local terms energy: -91.080327 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -24.439 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: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -280.826961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.826961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.826961 (E_RNA) where: Base-Base interactions energy: -194.179 where: short stacking energy: -83.159 Base-Backbone interact. energy: -0.157 local terms energy: -86.491730 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -26.587 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -262.929480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.929480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.929480 (E_RNA) where: Base-Base interactions energy: -180.431 where: short stacking energy: -74.629 Base-Backbone interact. energy: -0.003 local terms energy: -82.496230 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -21.755 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: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -260.507697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.507697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.507697 (E_RNA) where: Base-Base interactions energy: -186.062 where: short stacking energy: -72.228 Base-Backbone interact. energy: -0.083 local terms energy: -74.363113 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -17.744 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -262.959026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.959026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.959026 (E_RNA) where: Base-Base interactions energy: -177.288 where: short stacking energy: -71.563 Base-Backbone interact. energy: -0.759 local terms energy: -84.911474 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -23.738 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -244.398945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.398945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.398945 (E_RNA) where: Base-Base interactions energy: -170.348 where: short stacking energy: -70.830 Base-Backbone interact. energy: 2.603 local terms energy: -76.654240 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -23.205 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -228.837968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.837968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.837968 (E_RNA) where: Base-Base interactions energy: -156.743 where: short stacking energy: -63.830 Base-Backbone interact. energy: -0.027 local terms energy: -72.067484 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -16.038 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -100.331946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.331946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331946 (E_RNA) where: Base-Base interactions energy: -48.631 where: short stacking energy: -48.631 Base-Backbone interact. energy: 0.097 local terms energy: -51.798777 where: bonds (distance) C4'-P energy: -6.035 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -8.607 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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -91.485900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.485900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.485900 (E_RNA) where: Base-Base interactions energy: -31.901 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.194 local terms energy: -59.391111 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -8.970 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -82.358924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.358924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.358924 (E_RNA) where: Base-Base interactions energy: -29.731 where: short stacking energy: -29.661 Base-Backbone interact. energy: -0.096 local terms energy: -52.531756 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -1.565 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: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -283.726939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.726939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.726939 (E_RNA) where: Base-Base interactions energy: -194.319 where: short stacking energy: -83.997 Base-Backbone interact. energy: -0.168 local terms energy: -89.240421 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -25.272 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: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -277.866383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.866383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.866383 (E_RNA) where: Base-Base interactions energy: -187.722 where: short stacking energy: -78.452 Base-Backbone interact. energy: -0.130 local terms energy: -90.014033 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -267.234964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.234964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.234964 (E_RNA) where: Base-Base interactions energy: -180.247 where: short stacking energy: -79.105 Base-Backbone interact. energy: -0.002 local terms energy: -86.986146 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -25.971 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -260.623133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.623133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.623133 (E_RNA) where: Base-Base interactions energy: -178.545 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.078 local terms energy: -81.999376 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -22.505 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: 314 Temperature: 1.100000 Total energy: -247.617424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.617424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617424 (E_RNA) where: Base-Base interactions energy: -175.730 where: short stacking energy: -65.654 Base-Backbone interact. energy: 0.084 local terms energy: -71.971553 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -17.478 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -249.274341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.274341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.274341 (E_RNA) where: Base-Base interactions energy: -172.515 where: short stacking energy: -66.391 Base-Backbone interact. energy: -0.775 local terms energy: -75.984124 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -19.616 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: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -224.656971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.656971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.656971 (E_RNA) where: Base-Base interactions energy: -158.178 where: short stacking energy: -61.010 Base-Backbone interact. energy: 0.312 local terms energy: -66.791873 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -18.743 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -99.094834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.094834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.094834 (E_RNA) where: Base-Base interactions energy: -34.797 where: short stacking energy: -28.512 Base-Backbone interact. energy: 0.561 local terms energy: -64.859542 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -5.050 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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -102.156569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.156569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.156569 (E_RNA) where: Base-Base interactions energy: -40.107 where: short stacking energy: -35.202 Base-Backbone interact. energy: 0.101 local terms energy: -62.150863 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -7.323 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -84.697329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.697329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.697329 (E_RNA) where: Base-Base interactions energy: -33.837 where: short stacking energy: -22.742 Base-Backbone interact. energy: -0.233 local terms energy: -50.627466 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -8.132 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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -287.237069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.237069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.237069 (E_RNA) where: Base-Base interactions energy: -201.578 where: short stacking energy: -84.427 Base-Backbone interact. energy: 0.062 local terms energy: -85.721488 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -278.851869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.851869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.851869 (E_RNA) where: Base-Base interactions energy: -190.783 where: short stacking energy: -78.690 Base-Backbone interact. energy: -0.024 local terms energy: -88.045245 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -24.582 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: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -274.936837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.936837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.936837 (E_RNA) where: Base-Base interactions energy: -196.694 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.025 local terms energy: -78.218126 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -25.039 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: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -262.050501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.050501 (E_RNA) where: Base-Base interactions energy: -174.597 where: short stacking energy: -73.083 Base-Backbone interact. energy: 0.299 local terms energy: -87.752780 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -22.887 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -268.420017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.420017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.420017 (E_RNA) where: Base-Base interactions energy: -192.295 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.006 local terms energy: -76.119695 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -11.424 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -24.806 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -251.092601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.092601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.092601 (E_RNA) where: Base-Base interactions energy: -171.920 where: short stacking energy: -65.246 Base-Backbone interact. energy: -0.002 local terms energy: -79.170388 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -18.031 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: 315 Temperature: 1.200000 Total energy: -241.427414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.427414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.427414 (E_RNA) where: Base-Base interactions energy: -166.054 where: short stacking energy: -68.025 Base-Backbone interact. energy: -0.121 local terms energy: -75.252457 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -21.045 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: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -96.613115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.613115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.613115 (E_RNA) where: Base-Base interactions energy: -35.019 where: short stacking energy: -32.117 Base-Backbone interact. energy: -0.026 local terms energy: -61.567994 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -6.254 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -83.513476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.513476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.513476 (E_RNA) where: Base-Base interactions energy: -32.232 where: short stacking energy: -22.743 Base-Backbone interact. energy: -0.161 local terms energy: -51.120476 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -2.511 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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -82.177981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.177981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.177981 (E_RNA) where: Base-Base interactions energy: -29.213 where: short stacking energy: -21.567 Base-Backbone interact. energy: -0.261 local terms energy: -52.704349 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -2.230 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -277.793625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.793625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.793625 (E_RNA) where: Base-Base interactions energy: -191.763 where: short stacking energy: -79.342 Base-Backbone interact. energy: -0.001 local terms energy: -86.029867 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.358 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -270.534917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.534917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.534917 (E_RNA) where: Base-Base interactions energy: -188.273 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.299 local terms energy: -81.963392 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -25.351 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: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -279.211314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.211314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.211314 (E_RNA) where: Base-Base interactions energy: -188.701 where: short stacking energy: -75.517 Base-Backbone interact. energy: -0.111 local terms energy: -90.399336 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -22.762 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: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -273.442565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.442565 (E_RNA) where: Base-Base interactions energy: -187.689 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.081 local terms energy: -85.671738 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -22.944 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: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -280.334546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.334546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.334546 (E_RNA) where: Base-Base interactions energy: -193.994 where: short stacking energy: -81.182 Base-Backbone interact. energy: -0.424 local terms energy: -85.917257 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -25.833 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -241.682601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.682601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.682601 (E_RNA) where: Base-Base interactions energy: -163.706 where: short stacking energy: -71.387 Base-Backbone interact. energy: -0.143 local terms energy: -77.832932 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -18.011 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -231.878222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.878222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.878222 (E_RNA) where: Base-Base interactions energy: -159.129 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.107 local terms energy: -72.642457 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -17.709 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -113.888636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.888636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.888636 (E_RNA) where: Base-Base interactions energy: -52.867 where: short stacking energy: -34.809 Base-Backbone interact. energy: -0.339 local terms energy: -60.682354 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -7.209 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -82.790849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.790849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.790849 (E_RNA) where: Base-Base interactions energy: -38.285 where: short stacking energy: -31.386 Base-Backbone interact. energy: -1.184 local terms energy: -43.321607 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -7.210 flat angles C4'-P-C4' energy: -10.230 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -5.069 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -80.619008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.619008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.619008 (E_RNA) where: Base-Base interactions energy: -24.730 where: short stacking energy: -24.730 Base-Backbone interact. energy: -0.289 local terms energy: -55.599470 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -4.060 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -281.884921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.884921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.884921 (E_RNA) where: Base-Base interactions energy: -195.414 where: short stacking energy: -83.253 Base-Backbone interact. energy: 0.397 local terms energy: -86.867938 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -13.452 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: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -283.395101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.395101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.395101 (E_RNA) where: Base-Base interactions energy: -191.195 where: short stacking energy: -74.991 Base-Backbone interact. energy: -0.000 local terms energy: -92.200391 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -13.002 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -278.285070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.285070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.285070 (E_RNA) where: Base-Base interactions energy: -190.144 where: short stacking energy: -77.554 Base-Backbone interact. energy: -0.350 local terms energy: -87.791661 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -25.386 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -265.930686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.930686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.930686 (E_RNA) where: Base-Base interactions energy: -184.098 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.024 local terms energy: -81.808740 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -20.351 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: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -255.280745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.280745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.280745 (E_RNA) where: Base-Base interactions energy: -174.534 where: short stacking energy: -68.992 Base-Backbone interact. energy: 0.132 local terms energy: -80.878930 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -21.711 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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -252.508071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.508071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.508071 (E_RNA) where: Base-Base interactions energy: -163.148 where: short stacking energy: -67.277 Base-Backbone interact. energy: -0.238 local terms energy: -89.122179 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -11.359 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -230.110866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.110866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.110866 (E_RNA) where: Base-Base interactions energy: -167.058 where: short stacking energy: -68.723 Base-Backbone interact. energy: 0.456 local terms energy: -63.508234 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -5.615 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -95.356748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.356748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.356748 (E_RNA) where: Base-Base interactions energy: -37.354 where: short stacking energy: -17.850 Base-Backbone interact. energy: -0.098 local terms energy: -57.904440 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -7.859 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: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -95.555442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.555442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.555442 (E_RNA) where: Base-Base interactions energy: -38.009 where: short stacking energy: -36.032 Base-Backbone interact. energy: -0.102 local terms energy: -57.443861 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -5.262 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -81.399448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.399448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.399448 (E_RNA) where: Base-Base interactions energy: -31.642 where: short stacking energy: -16.708 Base-Backbone interact. energy: -1.675 local terms energy: -48.082075 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: 8.151 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: 318 Temperature: 0.900000 Total energy: -280.040513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.040513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.040513 (E_RNA) where: Base-Base interactions energy: -192.194 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.003 local terms energy: -87.844429 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -22.629 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -283.238181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.238181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.238181 (E_RNA) where: Base-Base interactions energy: -191.192 where: short stacking energy: -76.864 Base-Backbone interact. energy: -0.001 local terms energy: -92.044925 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -24.158 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -278.156292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.156292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.156292 (E_RNA) where: Base-Base interactions energy: -188.125 where: short stacking energy: -76.025 Base-Backbone interact. energy: -0.000 local terms energy: -90.030752 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -276.129014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.129014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.129014 (E_RNA) where: Base-Base interactions energy: -188.764 where: short stacking energy: -80.163 Base-Backbone interact. energy: -0.361 local terms energy: -87.003777 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -27.665 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -247.724950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.724950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.724950 (E_RNA) where: Base-Base interactions energy: -172.455 where: short stacking energy: -68.875 Base-Backbone interact. energy: -0.002 local terms energy: -75.267873 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -18.484 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -244.790385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.790385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.790385 (E_RNA) where: Base-Base interactions energy: -163.449 where: short stacking energy: -69.659 Base-Backbone interact. energy: 0.341 local terms energy: -81.682919 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -19.926 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: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -238.911807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.911807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.911807 (E_RNA) where: Base-Base interactions energy: -157.575 where: short stacking energy: -66.056 Base-Backbone interact. energy: -0.040 local terms energy: -81.296401 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -20.910 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -106.117914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.117914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.117914 (E_RNA) where: Base-Base interactions energy: -45.331 where: short stacking energy: -33.540 Base-Backbone interact. energy: 0.092 local terms energy: -60.879027 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -3.731 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -93.779512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.779512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.779512 (E_RNA) where: Base-Base interactions energy: -31.573 where: short stacking energy: -27.715 Base-Backbone interact. energy: -0.125 local terms energy: -62.081285 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -1.740 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -76.185884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.185884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.185884 (E_RNA) where: Base-Base interactions energy: -27.144 where: short stacking energy: -26.700 Base-Backbone interact. energy: -0.137 local terms energy: -48.904817 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -10.887 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: 0.973 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: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -281.035243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.035243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.035243 (E_RNA) where: Base-Base interactions energy: -189.262 where: short stacking energy: -78.928 Base-Backbone interact. energy: -0.106 local terms energy: -91.667600 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -24.844 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -275.222919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.222919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.222919 (E_RNA) where: Base-Base interactions energy: -194.153 where: short stacking energy: -81.483 Base-Backbone interact. energy: 0.267 local terms energy: -81.337271 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -11.676 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: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -272.929270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.929270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.929270 (E_RNA) where: Base-Base interactions energy: -183.871 where: short stacking energy: -78.558 Base-Backbone interact. energy: -0.060 local terms energy: -88.998432 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -25.154 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: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -260.252221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.252221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.252221 (E_RNA) where: Base-Base interactions energy: -181.554 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.319 local terms energy: -78.379513 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -22.978 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -255.800429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.800429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.800429 (E_RNA) where: Base-Base interactions energy: -177.809 where: short stacking energy: -71.502 Base-Backbone interact. energy: -0.564 local terms energy: -77.427427 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -18.568 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -243.566272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.566272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.566272 (E_RNA) where: Base-Base interactions energy: -168.235 where: short stacking energy: -69.963 Base-Backbone interact. energy: -0.094 local terms energy: -75.237638 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -21.803 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -245.650741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.650741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.650741 (E_RNA) where: Base-Base interactions energy: -177.013 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.017 local terms energy: -68.619942 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -18.935 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -97.797254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.797254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.797254 (E_RNA) where: Base-Base interactions energy: -38.739 where: short stacking energy: -34.389 Base-Backbone interact. energy: -0.047 local terms energy: -59.010923 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -7.182 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -93.087070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.087070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.087070 (E_RNA) where: Base-Base interactions energy: -32.357 where: short stacking energy: -20.560 Base-Backbone interact. energy: -0.271 local terms energy: -60.459019 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -0.617 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -93.825850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.825850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.825850 (E_RNA) where: Base-Base interactions energy: -36.081 where: short stacking energy: -33.270 Base-Backbone interact. energy: -0.066 local terms energy: -57.679567 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -9.411 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: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -292.436976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.436976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436976 (E_RNA) where: Base-Base interactions energy: -199.876 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.326 local terms energy: -92.235282 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -23.618 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -275.263152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.263152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.263152 (E_RNA) where: Base-Base interactions energy: -193.404 where: short stacking energy: -79.432 Base-Backbone interact. energy: -1.035 local terms energy: -80.824220 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -26.059 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -274.654385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.654385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.654385 (E_RNA) where: Base-Base interactions energy: -189.829 where: short stacking energy: -79.869 Base-Backbone interact. energy: -0.043 local terms energy: -84.782194 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -23.863 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: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -258.954978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.954978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.954978 (E_RNA) where: Base-Base interactions energy: -176.399 where: short stacking energy: -72.967 Base-Backbone interact. energy: 0.023 local terms energy: -82.578609 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -11.491 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -244.957884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.957884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.957884 (E_RNA) where: Base-Base interactions energy: -173.351 where: short stacking energy: -74.062 Base-Backbone interact. energy: 0.585 local terms energy: -72.191994 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -19.260 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -246.886269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.886269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.886269 (E_RNA) where: Base-Base interactions energy: -166.104 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.154 local terms energy: -80.628675 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -13.805 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: 320 Temperature: 1.200000 Total energy: -243.592932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.592932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.592932 (E_RNA) where: Base-Base interactions energy: -161.456 where: short stacking energy: -65.097 Base-Backbone interact. energy: 0.161 local terms energy: -82.297408 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -9.435 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -88.933011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.933011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.933011 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -24.376 Base-Backbone interact. energy: -0.361 local terms energy: -50.316119 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -0.421 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -82.821625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.821625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.821625 (E_RNA) where: Base-Base interactions energy: -29.620 where: short stacking energy: -23.221 Base-Backbone interact. energy: 0.194 local terms energy: -53.395989 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -8.897 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -7.560 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -82.265941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.265941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.265941 (E_RNA) where: Base-Base interactions energy: -31.322 where: short stacking energy: -26.854 Base-Backbone interact. energy: -0.241 local terms energy: -50.703354 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -0.097 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: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -282.242230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.242230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.242230 (E_RNA) where: Base-Base interactions energy: -195.349 where: short stacking energy: -85.975 Base-Backbone interact. energy: -0.971 local terms energy: -85.921871 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -25.740 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -278.731828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.731828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.731828 (E_RNA) where: Base-Base interactions energy: -191.502 where: short stacking energy: -79.417 Base-Backbone interact. energy: 0.166 local terms energy: -87.395923 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -12.510 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: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -280.162723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.162723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.162723 (E_RNA) where: Base-Base interactions energy: -189.996 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.002 local terms energy: -90.165480 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -23.513 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -243.785728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.785728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.785728 (E_RNA) where: Base-Base interactions energy: -168.294 where: short stacking energy: -79.105 Base-Backbone interact. energy: -0.003 local terms energy: -75.488523 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -10.740 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -18.327 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: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -246.102316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.102316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.102316 (E_RNA) where: Base-Base interactions energy: -159.425 where: short stacking energy: -63.087 Base-Backbone interact. energy: -0.740 local terms energy: -85.937007 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -25.549 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -240.988069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.988069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.988069 (E_RNA) where: Base-Base interactions energy: -166.958 where: short stacking energy: -64.658 Base-Backbone interact. energy: -0.830 local terms energy: -73.200408 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -16.303 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -230.075839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.075839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.075839 (E_RNA) where: Base-Base interactions energy: -157.229 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.100 local terms energy: -72.746807 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -19.162 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -87.747427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.747427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.747427 (E_RNA) where: Base-Base interactions energy: -31.828 where: short stacking energy: -20.150 Base-Backbone interact. energy: 0.065 local terms energy: -55.984355 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -8.981 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: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -100.351324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.351324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.351324 (E_RNA) where: Base-Base interactions energy: -48.521 where: short stacking energy: -21.329 Base-Backbone interact. energy: 2.361 local terms energy: -54.191312 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: 0.839 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -86.222718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.222718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.222718 (E_RNA) where: Base-Base interactions energy: -33.469 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.276 local terms energy: -52.477737 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -3.821 tors. eta vs tors. theta energy: -5.707 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -276.398535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.398535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.398535 (E_RNA) where: Base-Base interactions energy: -189.328 where: short stacking energy: -83.705 Base-Backbone interact. energy: -0.075 local terms energy: -86.995498 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -11.998 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -279.311512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.311512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.311512 (E_RNA) where: Base-Base interactions energy: -184.992 where: short stacking energy: -79.508 Base-Backbone interact. energy: -0.387 local terms energy: -93.932461 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -25.937 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -275.806377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.806377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.806377 (E_RNA) where: Base-Base interactions energy: -193.345 where: short stacking energy: -81.399 Base-Backbone interact. energy: 0.175 local terms energy: -82.637131 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -6.898 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -265.426747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.426747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.426747 (E_RNA) where: Base-Base interactions energy: -179.360 where: short stacking energy: -69.911 Base-Backbone interact. energy: -0.216 local terms energy: -85.850895 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -246.469101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.469101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.469101 (E_RNA) where: Base-Base interactions energy: -170.903 where: short stacking energy: -72.025 Base-Backbone interact. energy: 0.298 local terms energy: -75.864380 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -20.635 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -260.108598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.108598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.108598 (E_RNA) where: Base-Base interactions energy: -182.141 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.001 local terms energy: -77.966439 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -22.433 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -236.108741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.108741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.108741 (E_RNA) where: Base-Base interactions energy: -159.664 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.093 local terms energy: -76.352094 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -8.609 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -101.917816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.917816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.917816 (E_RNA) where: Base-Base interactions energy: -41.433 where: short stacking energy: -40.071 Base-Backbone interact. energy: -0.057 local terms energy: -60.428062 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -5.595 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -94.410694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.410694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.410694 (E_RNA) where: Base-Base interactions energy: -44.791 where: short stacking energy: -26.098 Base-Backbone interact. energy: -0.262 local terms energy: -49.357523 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -8.660 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -75.957819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.957819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.957819 (E_RNA) where: Base-Base interactions energy: -33.800 where: short stacking energy: -16.904 Base-Backbone interact. energy: -0.362 local terms energy: -41.795853 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 4.512 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: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -280.283972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.283972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.283972 (E_RNA) where: Base-Base interactions energy: -186.931 where: short stacking energy: -77.975 Base-Backbone interact. energy: -0.621 local terms energy: -92.731854 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -25.322 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: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -273.140495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.140495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.140495 (E_RNA) where: Base-Base interactions energy: -181.921 where: short stacking energy: -72.860 Base-Backbone interact. energy: -0.173 local terms energy: -91.046553 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -24.911 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -271.326173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.326173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.326173 (E_RNA) where: Base-Base interactions energy: -182.011 where: short stacking energy: -75.157 Base-Backbone interact. energy: -0.297 local terms energy: -89.018002 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -24.201 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -249.763945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.763945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.763945 (E_RNA) where: Base-Base interactions energy: -172.886 where: short stacking energy: -67.327 Base-Backbone interact. energy: -0.033 local terms energy: -76.844970 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -21.557 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -263.959958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.959958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.959958 (E_RNA) where: Base-Base interactions energy: -178.965 where: short stacking energy: -72.231 Base-Backbone interact. energy: -0.499 local terms energy: -84.496458 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -22.286 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: 323 Temperature: 1.150000 Total energy: -254.969107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.969107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.969107 (E_RNA) where: Base-Base interactions energy: -174.111 where: short stacking energy: -69.951 Base-Backbone interact. energy: 1.061 local terms energy: -81.919012 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -22.150 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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -228.828639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.828639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.828639 (E_RNA) where: Base-Base interactions energy: -150.850 where: short stacking energy: -57.772 Base-Backbone interact. energy: -1.242 local terms energy: -76.737317 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -13.255 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -98.322669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.322669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.322669 (E_RNA) where: Base-Base interactions energy: -37.978 where: short stacking energy: -28.351 Base-Backbone interact. energy: -1.079 local terms energy: -59.266511 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -13.165 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: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -109.797137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.797137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.797137 (E_RNA) where: Base-Base interactions energy: -56.005 where: short stacking energy: -31.762 Base-Backbone interact. energy: 0.417 local terms energy: -54.209123 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -4.042 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -73.356558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.356558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.356558 (E_RNA) where: Base-Base interactions energy: -23.831 where: short stacking energy: -13.589 Base-Backbone interact. energy: -1.761 local terms energy: -47.764212 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -8.732 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: 2.474 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -280.886791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.886791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.886791 (E_RNA) where: Base-Base interactions energy: -196.823 where: short stacking energy: -81.974 Base-Backbone interact. energy: -0.003 local terms energy: -84.060036 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -20.566 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -281.487857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.487857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.487857 (E_RNA) where: Base-Base interactions energy: -195.492 where: short stacking energy: -78.014 Base-Backbone interact. energy: -0.005 local terms energy: -85.990571 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -23.923 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -251.489690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.489690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.489690 (E_RNA) where: Base-Base interactions energy: -172.629 where: short stacking energy: -72.756 Base-Backbone interact. energy: -0.352 local terms energy: -78.508844 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -261.431283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.431283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.431283 (E_RNA) where: Base-Base interactions energy: -177.574 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.002 local terms energy: -83.855393 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -22.610 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -269.716574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.716574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.716574 (E_RNA) where: Base-Base interactions energy: -190.815 where: short stacking energy: -77.402 Base-Backbone interact. energy: -0.322 local terms energy: -78.580081 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -22.411 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -239.834491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.834491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.834491 (E_RNA) where: Base-Base interactions energy: -164.404 where: short stacking energy: -69.242 Base-Backbone interact. energy: -1.116 local terms energy: -74.315316 where: bonds (distance) C4'-P energy: -8.166 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -19.782 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -227.413120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.413120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.413120 (E_RNA) where: Base-Base interactions energy: -153.922 where: short stacking energy: -62.170 Base-Backbone interact. energy: -0.697 local terms energy: -72.794529 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -13.828 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -91.768020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.768020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.768020 (E_RNA) where: Base-Base interactions energy: -33.659 where: short stacking energy: -31.369 Base-Backbone interact. energy: -0.270 local terms energy: -57.839232 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -12.170 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -95.895054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.895054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.895054 (E_RNA) where: Base-Base interactions energy: -45.685 where: short stacking energy: -27.468 Base-Backbone interact. energy: 0.546 local terms energy: -50.755939 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -2.446 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: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -88.614124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.614124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.614124 (E_RNA) where: Base-Base interactions energy: -28.829 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.157 local terms energy: -59.627367 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -1.899 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: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -276.728497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.728497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.728497 (E_RNA) where: Base-Base interactions energy: -184.742 where: short stacking energy: -79.389 Base-Backbone interact. energy: -0.579 local terms energy: -91.408199 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -14.438 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -273.689585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.689585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.689585 (E_RNA) where: Base-Base interactions energy: -193.631 where: short stacking energy: -80.949 Base-Backbone interact. energy: -0.037 local terms energy: -80.021113 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -23.419 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: 325 Temperature: 1.000000 Total energy: -264.283577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.283577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.283577 (E_RNA) where: Base-Base interactions energy: -179.722 where: short stacking energy: -74.227 Base-Backbone interact. energy: -0.540 local terms energy: -84.020844 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -21.166 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: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -271.147333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147333 (E_RNA) where: Base-Base interactions energy: -186.318 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.074 local terms energy: -84.755219 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -24.403 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -269.493973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.493973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.493973 (E_RNA) where: Base-Base interactions energy: -186.258 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.078 local terms energy: -83.157579 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -9.782 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: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -253.729891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.729891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.729891 (E_RNA) where: Base-Base interactions energy: -178.517 where: short stacking energy: -68.749 Base-Backbone interact. energy: -0.102 local terms energy: -75.110292 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_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: 325 Temperature: 1.200000 Total energy: -240.640581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.640581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.640581 (E_RNA) where: Base-Base interactions energy: -163.286 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.092 local terms energy: -77.262280 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -19.264 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -84.411736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.411736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.411736 (E_RNA) where: Base-Base interactions energy: -33.858 where: short stacking energy: -31.023 Base-Backbone interact. energy: -1.145 local terms energy: -49.408696 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -3.546 tors. eta vs tors. theta energy: 1.450 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -86.166239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.166239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.166239 (E_RNA) where: Base-Base interactions energy: -31.757 where: short stacking energy: -30.398 Base-Backbone interact. energy: -0.349 local terms energy: -54.059524 where: bonds (distance) C4'-P energy: -9.864 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -9.923 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -3.802 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: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -82.997670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.997670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.997670 (E_RNA) where: Base-Base interactions energy: -30.497 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.187 local terms energy: -52.313906 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: 0.242 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: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -283.430817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.430817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.430817 (E_RNA) where: Base-Base interactions energy: -190.533 where: short stacking energy: -83.594 Base-Backbone interact. energy: -0.754 local terms energy: -92.144412 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -26.384 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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -278.342378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.342378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.342378 (E_RNA) where: Base-Base interactions energy: -184.958 where: short stacking energy: -77.814 Base-Backbone interact. energy: -0.303 local terms energy: -93.081179 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.917 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: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -261.915662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.915662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.915662 (E_RNA) where: Base-Base interactions energy: -184.293 where: short stacking energy: -74.602 Base-Backbone interact. energy: -0.595 local terms energy: -77.028383 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -8.636 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -263.044572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.044572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.044572 (E_RNA) where: Base-Base interactions energy: -174.881 where: short stacking energy: -76.960 Base-Backbone interact. energy: -0.007 local terms energy: -88.156795 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -25.247 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -260.704933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.704933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.704933 (E_RNA) where: Base-Base interactions energy: -179.985 where: short stacking energy: -73.062 Base-Backbone interact. energy: -0.336 local terms energy: -80.383824 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -10.452 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -245.130511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.130511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.130511 (E_RNA) where: Base-Base interactions energy: -169.187 where: short stacking energy: -67.164 Base-Backbone interact. energy: -0.086 local terms energy: -75.857626 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -20.492 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -241.016378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.016378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.016378 (E_RNA) where: Base-Base interactions energy: -163.085 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.178 local terms energy: -77.753755 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -16.475 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -95.429459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.429459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.429459 (E_RNA) where: Base-Base interactions energy: -38.481 where: short stacking energy: -38.481 Base-Backbone interact. energy: -0.047 local terms energy: -56.901386 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -6.315 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: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -85.795621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.795621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.795621 (E_RNA) where: Base-Base interactions energy: -37.136 where: short stacking energy: -18.757 Base-Backbone interact. energy: -0.603 local terms energy: -48.056716 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -8.237 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -89.108069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.108069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.108069 (E_RNA) where: Base-Base interactions energy: -37.598 where: short stacking energy: -36.129 Base-Backbone interact. energy: -0.025 local terms energy: -51.485307 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -10.939 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -283.523191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.523191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.523191 (E_RNA) where: Base-Base interactions energy: -197.069 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.055 local terms energy: -86.398518 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -24.752 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -273.129647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.129647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.129647 (E_RNA) where: Base-Base interactions energy: -186.387 where: short stacking energy: -74.267 Base-Backbone interact. energy: -0.002 local terms energy: -86.740256 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -25.311 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: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -275.777658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.777658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.777658 (E_RNA) where: Base-Base interactions energy: -187.685 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.047 local terms energy: -88.045653 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -25.373 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -259.296416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.296416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.296416 (E_RNA) where: Base-Base interactions energy: -184.275 where: short stacking energy: -79.462 Base-Backbone interact. energy: -0.004 local terms energy: -75.017540 where: bonds (distance) C4'-P energy: -9.927 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -12.472 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -247.456816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.456816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.456816 (E_RNA) where: Base-Base interactions energy: -167.503 where: short stacking energy: -71.787 Base-Backbone interact. energy: -0.039 local terms energy: -79.914741 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -22.129 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -246.235068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.235068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.235068 (E_RNA) where: Base-Base interactions energy: -166.034 where: short stacking energy: -66.877 Base-Backbone interact. energy: -0.098 local terms energy: -80.103128 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -16.754 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: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -235.238711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.238711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.238711 (E_RNA) where: Base-Base interactions energy: -154.157 where: short stacking energy: -62.816 Base-Backbone interact. energy: -1.395 local terms energy: -79.686886 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -13.383 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: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -95.697688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.697688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.697688 (E_RNA) where: Base-Base interactions energy: -39.877 where: short stacking energy: -39.877 Base-Backbone interact. energy: 0.430 local terms energy: -56.250556 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -12.559 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -94.028663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.028663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.028663 (E_RNA) where: Base-Base interactions energy: -36.235 where: short stacking energy: -36.235 Base-Backbone interact. energy: -0.121 local terms energy: -57.673382 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -7.299 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -86.271950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.271950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.271950 (E_RNA) where: Base-Base interactions energy: -29.510 where: short stacking energy: -18.265 Base-Backbone interact. energy: -0.365 local terms energy: -56.396780 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -2.791 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -279.354218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.354218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.354218 (E_RNA) where: Base-Base interactions energy: -195.672 where: short stacking energy: -80.845 Base-Backbone interact. energy: -0.004 local terms energy: -83.678562 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -24.644 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: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -276.834116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.834116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.834116 (E_RNA) where: Base-Base interactions energy: -188.513 where: short stacking energy: -82.622 Base-Backbone interact. energy: -0.008 local terms energy: -88.312917 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -24.159 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -274.768524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.768524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.768524 (E_RNA) where: Base-Base interactions energy: -189.436 where: short stacking energy: -80.457 Base-Backbone interact. energy: -0.103 local terms energy: -85.229819 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -23.578 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -263.020224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.020224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.020224 (E_RNA) where: Base-Base interactions energy: -176.304 where: short stacking energy: -72.433 Base-Backbone interact. energy: -0.424 local terms energy: -86.292591 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -23.253 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -249.826955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.826955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.826955 (E_RNA) where: Base-Base interactions energy: -174.013 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.446 local terms energy: -75.368237 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -18.831 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: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -240.584131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.584131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.584131 (E_RNA) where: Base-Base interactions energy: -167.728 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.020 local terms energy: -72.835972 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -18.956 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -242.385804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.385804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.385804 (E_RNA) where: Base-Base interactions energy: -162.409 where: short stacking energy: -68.009 Base-Backbone interact. energy: -0.039 local terms energy: -79.937789 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -24.948 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: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -92.256605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.256605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.256605 (E_RNA) where: Base-Base interactions energy: -42.222 where: short stacking energy: -30.556 Base-Backbone interact. energy: -0.269 local terms energy: -49.765975 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: 0.600 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -86.677331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.677331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.677331 (E_RNA) where: Base-Base interactions energy: -37.949 where: short stacking energy: -20.697 Base-Backbone interact. energy: -0.006 local terms energy: -48.722888 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -2.905 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -81.015000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.015000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.015000 (E_RNA) where: Base-Base interactions energy: -27.430 where: short stacking energy: -27.640 Base-Backbone interact. energy: 0.572 local terms energy: -54.156794 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -5.788 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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -271.415329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.415329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.415329 (E_RNA) where: Base-Base interactions energy: -194.358 where: short stacking energy: -72.532 Base-Backbone interact. energy: -0.378 local terms energy: -76.680037 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -22.104 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: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -279.962494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.962494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.962494 (E_RNA) where: Base-Base interactions energy: -188.330 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.000 local terms energy: -91.632143 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -24.903 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -276.550358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.550358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.550358 (E_RNA) where: Base-Base interactions energy: -193.122 where: short stacking energy: -86.305 Base-Backbone interact. energy: -0.001 local terms energy: -83.428148 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -256.680074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.680074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.680074 (E_RNA) where: Base-Base interactions energy: -169.392 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.003 local terms energy: -87.284987 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -24.525 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: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -269.933207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.933207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.933207 (E_RNA) where: Base-Base interactions energy: -190.198 where: short stacking energy: -80.374 Base-Backbone interact. energy: -0.001 local terms energy: -79.733582 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -25.568 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: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -251.270468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.270468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.270468 (E_RNA) where: Base-Base interactions energy: -166.236 where: short stacking energy: -65.396 Base-Backbone interact. energy: -0.481 local terms energy: -84.553248 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -10.534 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: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -242.215876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.215876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.215876 (E_RNA) where: Base-Base interactions energy: -159.922 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.006 local terms energy: -82.287868 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -14.133 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -115.532420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.532420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.532420 (E_RNA) where: Base-Base interactions energy: -64.449 where: short stacking energy: -37.133 Base-Backbone interact. energy: -0.831 local terms energy: -50.252581 where: bonds (distance) C4'-P energy: -4.487 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -4.469 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -116.087020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.087020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.087020 (E_RNA) where: Base-Base interactions energy: -55.596 where: short stacking energy: -46.099 Base-Backbone interact. energy: 1.874 local terms energy: -62.364678 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -9.812 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -83.004991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.004991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.004991 (E_RNA) where: Base-Base interactions energy: -31.182 where: short stacking energy: -28.482 Base-Backbone interact. energy: -0.095 local terms energy: -51.728018 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -0.409 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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -282.929971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.929971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.929971 (E_RNA) where: Base-Base interactions energy: -190.515 where: short stacking energy: -83.754 Base-Backbone interact. energy: -0.002 local terms energy: -92.412435 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -26.654 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -255.692433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.692433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.692433 (E_RNA) where: Base-Base interactions energy: -173.448 where: short stacking energy: -70.976 Base-Backbone interact. energy: -0.145 local terms energy: -82.099032 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -10.424 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -282.897163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.897163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.897163 (E_RNA) where: Base-Base interactions energy: -191.828 where: short stacking energy: -74.849 Base-Backbone interact. energy: -0.001 local terms energy: -91.068182 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -26.487 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -256.994980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.994980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.994980 (E_RNA) where: Base-Base interactions energy: -175.252 where: short stacking energy: -71.892 Base-Backbone interact. energy: -0.044 local terms energy: -81.699102 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -22.300 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: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -264.617631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.617631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.617631 (E_RNA) where: Base-Base interactions energy: -184.234 where: short stacking energy: -77.576 Base-Backbone interact. energy: -0.428 local terms energy: -79.956029 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -21.837 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -248.622103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.622103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.622103 (E_RNA) where: Base-Base interactions energy: -171.413 where: short stacking energy: -67.328 Base-Backbone interact. energy: -0.038 local terms energy: -77.170427 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -17.945 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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -240.850997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.850997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.850997 (E_RNA) where: Base-Base interactions energy: -173.134 where: short stacking energy: -65.958 Base-Backbone interact. energy: -0.082 local terms energy: -67.635579 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -14.676 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: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -97.246240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.246240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.246240 (E_RNA) where: Base-Base interactions energy: -45.806 where: short stacking energy: -19.712 Base-Backbone interact. energy: -0.314 local terms energy: -51.125735 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: 0.658 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -81.967162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.967162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.967162 (E_RNA) where: Base-Base interactions energy: -25.945 where: short stacking energy: -25.893 Base-Backbone interact. energy: 0.115 local terms energy: -56.137809 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -2.964 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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -82.807541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.807541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.807541 (E_RNA) where: Base-Base interactions energy: -32.089 where: short stacking energy: -8.703 Base-Backbone interact. energy: -0.274 local terms energy: -50.444602 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -13.704 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -284.334514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.334514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.334514 (E_RNA) where: Base-Base interactions energy: -190.905 where: short stacking energy: -81.713 Base-Backbone interact. energy: -0.189 local terms energy: -93.241092 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -25.240 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: 331 Temperature: 0.950000 Total energy: -275.517940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.517940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.517940 (E_RNA) where: Base-Base interactions energy: -189.335 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.219 local terms energy: -85.964072 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -268.729258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.729258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.729258 (E_RNA) where: Base-Base interactions energy: -187.601 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.721 local terms energy: -80.407297 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -22.142 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: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -269.832676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.832676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.832676 (E_RNA) where: Base-Base interactions energy: -180.939 where: short stacking energy: -76.717 Base-Backbone interact. energy: -0.005 local terms energy: -88.889090 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -21.812 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -259.665688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.665688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.665688 (E_RNA) where: Base-Base interactions energy: -179.177 where: short stacking energy: -74.895 Base-Backbone interact. energy: 3.626 local terms energy: -84.114643 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -13.263 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -238.302810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.302810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.302810 (E_RNA) where: Base-Base interactions energy: -158.472 where: short stacking energy: -65.145 Base-Backbone interact. energy: -0.673 local terms energy: -79.157689 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -19.599 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: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -231.215435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.215435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.215435 (E_RNA) where: Base-Base interactions energy: -157.618 where: short stacking energy: -61.770 Base-Backbone interact. energy: -0.695 local terms energy: -72.902186 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -5.510 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -89.470869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.470869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.470869 (E_RNA) where: Base-Base interactions energy: -40.198 where: short stacking energy: -30.154 Base-Backbone interact. energy: -0.228 local terms energy: -49.045136 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -8.408 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -84.940719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.940719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.940719 (E_RNA) where: Base-Base interactions energy: -28.527 where: short stacking energy: -20.417 Base-Backbone interact. energy: -0.124 local terms energy: -56.289729 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: 2.844 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: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -78.419876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.419876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.419876 (E_RNA) where: Base-Base interactions energy: -29.363 where: short stacking energy: -18.927 Base-Backbone interact. energy: -0.051 local terms energy: -49.006267 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -2.767 tors. eta vs tors. theta energy: -0.452 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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -284.370557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.370557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.370557 (E_RNA) where: Base-Base interactions energy: -193.465 where: short stacking energy: -80.798 Base-Backbone interact. energy: -0.611 local terms energy: -90.294378 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -9.271 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -280.703318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.703318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.703318 (E_RNA) where: Base-Base interactions energy: -199.357 where: short stacking energy: -83.871 Base-Backbone interact. energy: -0.131 local terms energy: -81.215011 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -22.554 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: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -263.499240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.499240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.499240 (E_RNA) where: Base-Base interactions energy: -186.317 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.651 local terms energy: -76.531049 where: bonds (distance) C4'-P energy: -7.963 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -24.265 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -271.805841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.805841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.805841 (E_RNA) where: Base-Base interactions energy: -180.405 where: short stacking energy: -72.301 Base-Backbone interact. energy: 0.124 local terms energy: -91.523977 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.834 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -260.035136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.035136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.035136 (E_RNA) where: Base-Base interactions energy: -176.630 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.001 local terms energy: -83.403753 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -13.584 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: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -265.289473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.289473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.289473 (E_RNA) where: Base-Base interactions energy: -182.300 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.001 local terms energy: -82.988926 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -20.489 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -242.013729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.013729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.013729 (E_RNA) where: Base-Base interactions energy: -167.187 where: short stacking energy: -60.670 Base-Backbone interact. energy: -0.002 local terms energy: -74.825487 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -18.008 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: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -90.158426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.158426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.158426 (E_RNA) where: Base-Base interactions energy: -36.041 where: short stacking energy: -36.041 Base-Backbone interact. energy: -0.182 local terms energy: -53.936016 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -5.163 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -85.500618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.500618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.500618 (E_RNA) where: Base-Base interactions energy: -29.393 where: short stacking energy: -29.393 Base-Backbone interact. energy: -0.397 local terms energy: -55.711163 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -12.929 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -87.993614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.993614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.993614 (E_RNA) where: Base-Base interactions energy: -35.020 where: short stacking energy: -35.020 Base-Backbone interact. energy: -0.202 local terms energy: -52.771747 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -12.828 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: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -267.985963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.985963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.985963 (E_RNA) where: Base-Base interactions energy: -178.805 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.118 local terms energy: -89.063016 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -25.088 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: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -269.377745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.377745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.377745 (E_RNA) where: Base-Base interactions energy: -182.021 where: short stacking energy: -76.528 Base-Backbone interact. energy: 0.002 local terms energy: -87.358737 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -22.547 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -274.752533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.752533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.752533 (E_RNA) where: Base-Base interactions energy: -182.473 where: short stacking energy: -77.810 Base-Backbone interact. energy: -0.039 local terms energy: -92.240472 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -26.117 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -258.971453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.971453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.971453 (E_RNA) where: Base-Base interactions energy: -178.048 where: short stacking energy: -70.352 Base-Backbone interact. energy: -0.011 local terms energy: -80.911595 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -24.989 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: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -252.935339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.935339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.935339 (E_RNA) where: Base-Base interactions energy: -171.914 where: short stacking energy: -73.609 Base-Backbone interact. energy: -0.105 local terms energy: -80.916875 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -21.650 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: 333 Temperature: 1.150000 Total energy: -249.547929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.547929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.547929 (E_RNA) where: Base-Base interactions energy: -172.431 where: short stacking energy: -69.394 Base-Backbone interact. energy: 1.404 local terms energy: -78.521249 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -21.257 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -234.790162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.790162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.790162 (E_RNA) where: Base-Base interactions energy: -160.586 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.158 local terms energy: -74.046261 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -19.415 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -98.363726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.363726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.363726 (E_RNA) where: Base-Base interactions energy: -35.687 where: short stacking energy: -27.200 Base-Backbone interact. energy: -0.417 local terms energy: -62.260212 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -12.705 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: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -78.803371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.803371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.803371 (E_RNA) where: Base-Base interactions energy: -21.623 where: short stacking energy: -20.241 Base-Backbone interact. energy: -0.007 local terms energy: -57.173923 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -2.441 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: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -80.669393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.669393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.669393 (E_RNA) where: Base-Base interactions energy: -31.166 where: short stacking energy: -25.115 Base-Backbone interact. energy: 0.059 local terms energy: -49.561936 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -3.719 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: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -271.519647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.519647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.519647 (E_RNA) where: Base-Base interactions energy: -183.398 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.589 local terms energy: -87.533414 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -24.818 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: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -280.276526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.276526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.276526 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -83.875 Base-Backbone interact. energy: -0.020 local terms energy: -78.964030 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -25.417 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -276.360988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.360988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.360988 (E_RNA) where: Base-Base interactions energy: -192.214 where: short stacking energy: -80.656 Base-Backbone interact. energy: -0.329 local terms energy: -83.818602 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -25.826 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -271.330152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.330152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.330152 (E_RNA) where: Base-Base interactions energy: -187.568 where: short stacking energy: -81.584 Base-Backbone interact. energy: 0.542 local terms energy: -84.304832 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -9.184 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -256.359693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.359693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.359693 (E_RNA) where: Base-Base interactions energy: -173.086 where: short stacking energy: -70.876 Base-Backbone interact. energy: -0.953 local terms energy: -82.321212 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -24.473 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: 334 Temperature: 1.150000 Total energy: -249.303956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.303956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.303956 (E_RNA) where: Base-Base interactions energy: -179.206 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.398 local terms energy: -69.699584 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -16.868 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -231.890592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.890592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.890592 (E_RNA) where: Base-Base interactions energy: -160.258 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.264 local terms energy: -71.368341 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -17.193 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -88.352092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.352092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.352092 (E_RNA) where: Base-Base interactions energy: -29.000 where: short stacking energy: -19.007 Base-Backbone interact. energy: -0.588 local terms energy: -58.763650 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -11.106 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: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -81.115241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.115241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.115241 (E_RNA) where: Base-Base interactions energy: -19.507 where: short stacking energy: -19.507 Base-Backbone interact. energy: -0.127 local terms energy: -61.481424 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -2.296 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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -87.391380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.391380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.391380 (E_RNA) where: Base-Base interactions energy: -38.051 where: short stacking energy: -26.685 Base-Backbone interact. energy: -0.112 local terms energy: -49.227749 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -9.086 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -3.590 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -277.689888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.689888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.689888 (E_RNA) where: Base-Base interactions energy: -191.987 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.002 local terms energy: -85.700460 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -22.908 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -284.003625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.003625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.003625 (E_RNA) where: Base-Base interactions energy: -200.278 where: short stacking energy: -85.177 Base-Backbone interact. energy: -0.072 local terms energy: -83.653623 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -25.565 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: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -261.480414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.480414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.480414 (E_RNA) where: Base-Base interactions energy: -174.461 where: short stacking energy: -73.929 Base-Backbone interact. energy: -0.288 local terms energy: -86.731582 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -25.095 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -278.422351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.422351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.422351 (E_RNA) where: Base-Base interactions energy: -187.509 where: short stacking energy: -77.232 Base-Backbone interact. energy: 0.247 local terms energy: -91.160389 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -17.589 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -258.743366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.743366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.743366 (E_RNA) where: Base-Base interactions energy: -182.294 where: short stacking energy: -81.107 Base-Backbone interact. energy: -0.083 local terms energy: -76.366060 where: bonds (distance) C4'-P energy: -8.936 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -23.883 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -240.278821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.278821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.278821 (E_RNA) where: Base-Base interactions energy: -165.084 where: short stacking energy: -69.276 Base-Backbone interact. energy: -0.001 local terms energy: -75.193274 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -18.525 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: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -227.416323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416323 (E_RNA) where: Base-Base interactions energy: -153.589 where: short stacking energy: -52.043 Base-Backbone interact. energy: -0.466 local terms energy: -73.360833 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -13.875 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: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -97.435895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.435895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.435895 (E_RNA) where: Base-Base interactions energy: -31.940 where: short stacking energy: -31.940 Base-Backbone interact. energy: -0.088 local terms energy: -65.407846 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -12.505 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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -86.379866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.379866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.379866 (E_RNA) where: Base-Base interactions energy: -38.092 where: short stacking energy: -28.415 Base-Backbone interact. energy: -0.203 local terms energy: -48.084852 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -4.747 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -80.104289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.104289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.104289 (E_RNA) where: Base-Base interactions energy: -36.798 where: short stacking energy: -34.548 Base-Backbone interact. energy: -0.120 local terms energy: -43.186150 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -1.364 tors. eta vs tors. theta energy: -1.683 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: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -282.040000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.040000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.040000 (E_RNA) where: Base-Base interactions energy: -193.385 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.413 local terms energy: -88.241738 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -15.261 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: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -273.250367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.250367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.250367 (E_RNA) where: Base-Base interactions energy: -185.778 where: short stacking energy: -77.104 Base-Backbone interact. energy: -0.016 local terms energy: -87.455922 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -23.029 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -270.205431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.205431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.205431 (E_RNA) where: Base-Base interactions energy: -182.985 where: short stacking energy: -75.525 Base-Backbone interact. energy: 1.448 local terms energy: -88.668838 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -19.904 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: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -269.434247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.434247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.434247 (E_RNA) where: Base-Base interactions energy: -188.823 where: short stacking energy: -80.863 Base-Backbone interact. energy: 0.860 local terms energy: -81.470671 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -22.028 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: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -243.412721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.412721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.412721 (E_RNA) where: Base-Base interactions energy: -172.439 where: short stacking energy: -68.397 Base-Backbone interact. energy: 0.278 local terms energy: -71.251545 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -19.608 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: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -253.751174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.751174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.751174 (E_RNA) where: Base-Base interactions energy: -173.424 where: short stacking energy: -69.030 Base-Backbone interact. energy: -0.111 local terms energy: -80.216692 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -21.368 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: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -245.034274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.034274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.034274 (E_RNA) where: Base-Base interactions energy: -170.481 where: short stacking energy: -66.240 Base-Backbone interact. energy: -0.015 local terms energy: -74.537820 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -20.272 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: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -99.996733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.996733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.996733 (E_RNA) where: Base-Base interactions energy: -47.212 where: short stacking energy: -33.142 Base-Backbone interact. energy: 0.013 local terms energy: -52.797260 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -3.875 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -85.173821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.173821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.173821 (E_RNA) where: Base-Base interactions energy: -28.219 where: short stacking energy: -23.131 Base-Backbone interact. energy: -0.086 local terms energy: -56.868985 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -1.610 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: 336 Temperature: 1.350000 Total energy: -99.738498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.738498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.738498 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -22.813 Base-Backbone interact. energy: -0.819 local terms energy: -58.564054 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -3.716 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: 337 Temperature: 0.900000 Total energy: -282.732801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.732801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.732801 (E_RNA) where: Base-Base interactions energy: -194.740 where: short stacking energy: -78.625 Base-Backbone interact. energy: -0.223 local terms energy: -87.770352 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -23.668 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -280.878423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.878423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.878423 (E_RNA) where: Base-Base interactions energy: -193.537 where: short stacking energy: -85.827 Base-Backbone interact. energy: -0.093 local terms energy: -87.248352 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -24.870 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: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -269.872504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.872504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.872504 (E_RNA) where: Base-Base interactions energy: -178.965 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.009 local terms energy: -90.898019 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -23.198 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: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -267.710105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.710105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.710105 (E_RNA) where: Base-Base interactions energy: -185.732 where: short stacking energy: -73.816 Base-Backbone interact. energy: -0.088 local terms energy: -81.890244 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -23.072 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: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -248.382283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.382283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.382283 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -69.688 Base-Backbone interact. energy: -0.459 local terms energy: -82.390776 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -20.455 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -259.430575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.430575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.430575 (E_RNA) where: Base-Base interactions energy: -173.636 where: short stacking energy: -73.300 Base-Backbone interact. energy: -0.280 local terms energy: -85.514775 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -23.592 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -229.945161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.945161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.945161 (E_RNA) where: Base-Base interactions energy: -162.359 where: short stacking energy: -60.208 Base-Backbone interact. energy: -0.143 local terms energy: -67.442961 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -6.654 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: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -98.193690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.193690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.193690 (E_RNA) where: Base-Base interactions energy: -32.002 where: short stacking energy: -32.002 Base-Backbone interact. energy: -0.121 local terms energy: -66.071414 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -6.478 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: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -98.471620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.471620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.471620 (E_RNA) where: Base-Base interactions energy: -44.806 where: short stacking energy: -24.195 Base-Backbone interact. energy: 0.694 local terms energy: -54.358871 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -8.843 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: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -81.860146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.860146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.860146 (E_RNA) where: Base-Base interactions energy: -24.781 where: short stacking energy: -23.673 Base-Backbone interact. energy: -0.121 local terms energy: -56.957662 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -4.195 tors. eta vs tors. theta energy: -7.441 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: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -279.643701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.643701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.643701 (E_RNA) where: Base-Base interactions energy: -195.116 where: short stacking energy: -78.507 Base-Backbone interact. energy: -0.022 local terms energy: -84.505793 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -25.419 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: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -270.847104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.847104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.847104 (E_RNA) where: Base-Base interactions energy: -190.492 where: short stacking energy: -80.844 Base-Backbone interact. energy: -0.215 local terms energy: -80.139779 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -26.400 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -257.890743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.890743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.890743 (E_RNA) where: Base-Base interactions energy: -179.236 where: short stacking energy: -71.049 Base-Backbone interact. energy: -0.477 local terms energy: -78.177542 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -21.830 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -252.830568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.830568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.830568 (E_RNA) where: Base-Base interactions energy: -177.041 where: short stacking energy: -69.133 Base-Backbone interact. energy: -0.038 local terms energy: -75.751720 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -21.171 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -244.726181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.726181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.726181 (E_RNA) where: Base-Base interactions energy: -166.744 where: short stacking energy: -65.688 Base-Backbone interact. energy: 0.496 local terms energy: -78.478423 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -14.865 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -243.939196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.939196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.939196 (E_RNA) where: Base-Base interactions energy: -164.296 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.141 local terms energy: -79.501996 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -21.872 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: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -262.744044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.744044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.744044 (E_RNA) where: Base-Base interactions energy: -172.303 where: short stacking energy: -71.170 Base-Backbone interact. energy: 0.019 local terms energy: -90.459960 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -24.572 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: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -95.606642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.606642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.606642 (E_RNA) where: Base-Base interactions energy: -35.897 where: short stacking energy: -34.309 Base-Backbone interact. energy: -0.454 local terms energy: -59.255307 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -5.567 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -82.235322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.235322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.235322 (E_RNA) where: Base-Base interactions energy: -34.835 where: short stacking energy: -20.752 Base-Backbone interact. energy: 2.940 local terms energy: -50.339581 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: 0.310 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -88.208999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.208999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.208999 (E_RNA) where: Base-Base interactions energy: -35.615 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.194 local terms energy: -52.399323 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: 0.476 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: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -285.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.481506 (E_RNA) where: Base-Base interactions energy: -191.125 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.003 local terms energy: -94.354292 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -24.941 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: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -273.748139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.748139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.748139 (E_RNA) where: Base-Base interactions energy: -188.482 where: short stacking energy: -73.113 Base-Backbone interact. energy: -0.646 local terms energy: -84.620491 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -25.151 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: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -272.091739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.091739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.091739 (E_RNA) where: Base-Base interactions energy: -185.849 where: short stacking energy: -70.415 Base-Backbone interact. energy: -0.222 local terms energy: -86.020682 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -23.073 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: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -261.903274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.903274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.903274 (E_RNA) where: Base-Base interactions energy: -189.703 where: short stacking energy: -63.452 Base-Backbone interact. energy: -0.558 local terms energy: -71.642499 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -21.412 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -256.138420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.138420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.138420 (E_RNA) where: Base-Base interactions energy: -178.985 where: short stacking energy: -72.185 Base-Backbone interact. energy: -0.266 local terms energy: -76.887758 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -20.435 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: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -254.748333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.748333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.748333 (E_RNA) where: Base-Base interactions energy: -171.529 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.581 local terms energy: -82.638177 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -23.195 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -265.088698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.088698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.088698 (E_RNA) where: Base-Base interactions energy: -186.579 where: short stacking energy: -77.690 Base-Backbone interact. energy: -0.361 local terms energy: -78.148592 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -8.165 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: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -146.955489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.955489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.955489 (E_RNA) where: Base-Base interactions energy: -88.508 where: short stacking energy: -42.116 Base-Backbone interact. energy: -0.047 local terms energy: -58.400155 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -6.763 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -87.887005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.887005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.887005 (E_RNA) where: Base-Base interactions energy: -32.508 where: short stacking energy: -28.723 Base-Backbone interact. energy: -0.568 local terms energy: -54.811617 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -0.511 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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -86.143730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.143730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.143730 (E_RNA) where: Base-Base interactions energy: -36.491 where: short stacking energy: -31.201 Base-Backbone interact. energy: -0.338 local terms energy: -49.314653 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -3.756 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: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -280.411358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.411358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.411358 (E_RNA) where: Base-Base interactions energy: -196.941 where: short stacking energy: -83.526 Base-Backbone interact. energy: -0.001 local terms energy: -83.469648 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -278.433091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.433091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.433091 (E_RNA) where: Base-Base interactions energy: -184.451 where: short stacking energy: -79.160 Base-Backbone interact. energy: -0.009 local terms energy: -93.973089 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -25.480 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -274.884392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.884392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.884392 (E_RNA) where: Base-Base interactions energy: -183.820 where: short stacking energy: -77.339 Base-Backbone interact. energy: -0.001 local terms energy: -91.063213 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -24.884 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -268.388404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.388404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.388404 (E_RNA) where: Base-Base interactions energy: -185.332 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.001 local terms energy: -83.055881 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -12.964 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -259.691384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.691384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.691384 (E_RNA) where: Base-Base interactions energy: -179.747 where: short stacking energy: -76.295 Base-Backbone interact. energy: -0.379 local terms energy: -79.565418 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -22.295 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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -252.296532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.296532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.296532 (E_RNA) where: Base-Base interactions energy: -166.499 where: short stacking energy: -65.922 Base-Backbone interact. energy: -0.004 local terms energy: -85.793543 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -19.394 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: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -244.021087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.021087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.021087 (E_RNA) where: Base-Base interactions energy: -176.559 where: short stacking energy: -67.644 Base-Backbone interact. energy: -0.585 local terms energy: -66.877207 where: bonds (distance) C4'-P energy: -4.882 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -14.783 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -163.595613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.595613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.595613 (E_RNA) where: Base-Base interactions energy: -99.374 where: short stacking energy: -57.947 Base-Backbone interact. energy: -0.069 local terms energy: -64.152971 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -93.675478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.675478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.675478 (E_RNA) where: Base-Base interactions energy: -34.968 where: short stacking energy: -23.884 Base-Backbone interact. energy: -0.059 local terms energy: -58.648834 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -2.758 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -91.817947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.817947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.817947 (E_RNA) where: Base-Base interactions energy: -31.778 where: short stacking energy: -25.988 Base-Backbone interact. energy: -1.065 local terms energy: -58.975740 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -3.954 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: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -279.072517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.072517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.072517 (E_RNA) where: Base-Base interactions energy: -189.675 where: short stacking energy: -80.166 Base-Backbone interact. energy: -0.385 local terms energy: -89.012292 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -25.451 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -284.879592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.879592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.879592 (E_RNA) where: Base-Base interactions energy: -195.932 where: short stacking energy: -80.275 Base-Backbone interact. energy: -0.001 local terms energy: -88.946443 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -24.491 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: 341 Temperature: 1.000000 Total energy: -277.672368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.672368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.672368 (E_RNA) where: Base-Base interactions energy: -186.257 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.143 local terms energy: -91.271991 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -24.731 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: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -266.767801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.767801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.767801 (E_RNA) where: Base-Base interactions energy: -187.925 where: short stacking energy: -80.112 Base-Backbone interact. energy: -0.004 local terms energy: -78.838807 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -25.316 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: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -258.192423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.192423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.192423 (E_RNA) where: Base-Base interactions energy: -183.034 where: short stacking energy: -77.866 Base-Backbone interact. energy: -0.171 local terms energy: -74.987356 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -23.922 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: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -250.361276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.361276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.361276 (E_RNA) where: Base-Base interactions energy: -169.560 where: short stacking energy: -73.425 Base-Backbone interact. energy: -0.001 local terms energy: -80.800092 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -18.951 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: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -232.150040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.150040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.150040 (E_RNA) where: Base-Base interactions energy: -158.145 where: short stacking energy: -70.476 Base-Backbone interact. energy: -0.115 local terms energy: -73.889661 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -16.983 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -113.345291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.345291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.345291 (E_RNA) where: Base-Base interactions energy: -58.479 where: short stacking energy: -38.296 Base-Backbone interact. energy: -0.066 local terms energy: -54.799946 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -2.395 tors. eta vs tors. theta energy: -10.988 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -139.560154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.560154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.560154 (E_RNA) where: Base-Base interactions energy: -81.430 where: short stacking energy: -31.481 Base-Backbone interact. energy: -0.264 local terms energy: -57.865950 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -4.146 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -87.155941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.155941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.155941 (E_RNA) where: Base-Base interactions energy: -43.282 where: short stacking energy: -30.955 Base-Backbone interact. energy: -0.184 local terms energy: -43.689421 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -8.127 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: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -280.498999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.498999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.498999 (E_RNA) where: Base-Base interactions energy: -189.682 where: short stacking energy: -79.053 Base-Backbone interact. energy: -0.027 local terms energy: -90.789637 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -22.884 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: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -277.598745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.598745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.598745 (E_RNA) where: Base-Base interactions energy: -196.083 where: short stacking energy: -77.302 Base-Backbone interact. energy: -0.294 local terms energy: -81.221808 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -12.613 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: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -274.905252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.905252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.905252 (E_RNA) where: Base-Base interactions energy: -183.948 where: short stacking energy: -77.133 Base-Backbone interact. energy: 0.795 local terms energy: -91.752871 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -14.996 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -263.198239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.198239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.198239 (E_RNA) where: Base-Base interactions energy: -170.435 where: short stacking energy: -70.711 Base-Backbone interact. energy: -0.015 local terms energy: -92.748825 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -22.809 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -255.979723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.979723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.979723 (E_RNA) where: Base-Base interactions energy: -191.219 where: short stacking energy: -72.181 Base-Backbone interact. energy: -0.025 local terms energy: -64.735643 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -18.927 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -246.821242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.821242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.821242 (E_RNA) where: Base-Base interactions energy: -160.356 where: short stacking energy: -67.761 Base-Backbone interact. energy: -0.001 local terms energy: -86.464839 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -19.746 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -228.455958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.455958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.455958 (E_RNA) where: Base-Base interactions energy: -164.111 where: short stacking energy: -67.297 Base-Backbone interact. energy: -0.074 local terms energy: -64.271085 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -18.362 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -93.937857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.937857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.937857 (E_RNA) where: Base-Base interactions energy: -31.500 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.260 local terms energy: -62.177712 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -2.694 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -93.849280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.849280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.849280 (E_RNA) where: Base-Base interactions energy: -33.852 where: short stacking energy: -33.852 Base-Backbone interact. energy: -0.107 local terms energy: -59.890411 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -5.138 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -89.153090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.153090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.153090 (E_RNA) where: Base-Base interactions energy: -25.068 where: short stacking energy: -22.562 Base-Backbone interact. energy: -0.588 local terms energy: -63.497513 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -13.631 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: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -287.241810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.241810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.241810 (E_RNA) where: Base-Base interactions energy: -203.105 where: short stacking energy: -90.340 Base-Backbone interact. energy: -0.001 local terms energy: -84.136246 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -25.871 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -278.755710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.755710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.755710 (E_RNA) where: Base-Base interactions energy: -188.234 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.023 local terms energy: -90.499092 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -25.775 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: 343 Temperature: 1.000000 Total energy: -279.765425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.765425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.765425 (E_RNA) where: Base-Base interactions energy: -198.371 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.013 local terms energy: -81.381092 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -25.532 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -247.890581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.890581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.890581 (E_RNA) where: Base-Base interactions energy: -162.611 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.352 local terms energy: -84.927198 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -14.564 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -263.799597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.799597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.799597 (E_RNA) where: Base-Base interactions energy: -184.682 where: short stacking energy: -69.514 Base-Backbone interact. energy: -0.766 local terms energy: -78.351704 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -23.735 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -235.520780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.520780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.520780 (E_RNA) where: Base-Base interactions energy: -157.872 where: short stacking energy: -67.574 Base-Backbone interact. energy: -0.149 local terms energy: -77.500140 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -18.383 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -243.794102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.794102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.794102 (E_RNA) where: Base-Base interactions energy: -163.802 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.001 local terms energy: -79.991616 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -18.834 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -98.620601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.620601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.620601 (E_RNA) where: Base-Base interactions energy: -46.267 where: short stacking energy: -39.071 Base-Backbone interact. energy: -0.278 local terms energy: -52.075782 where: bonds (distance) C4'-P energy: -7.841 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -10.775 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: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -87.961801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.961801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.961801 (E_RNA) where: Base-Base interactions energy: -33.003 where: short stacking energy: -33.003 Base-Backbone interact. energy: -0.620 local terms energy: -54.338845 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: 1.126 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -112.455148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.455148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.455148 (E_RNA) where: Base-Base interactions energy: -47.696 where: short stacking energy: -38.417 Base-Backbone interact. energy: 0.774 local terms energy: -65.532743 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -7.542 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: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -289.195772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.195772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.195772 (E_RNA) where: Base-Base interactions energy: -197.367 where: short stacking energy: -88.495 Base-Backbone interact. energy: -0.011 local terms energy: -91.817918 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -27.114 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: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -285.114886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.114886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.114886 (E_RNA) where: Base-Base interactions energy: -201.232 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.302 local terms energy: -83.580464 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -26.161 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: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -258.996891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.996891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.996891 (E_RNA) where: Base-Base interactions energy: -180.591 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.086 local terms energy: -78.320279 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -22.039 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: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -253.911707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.911707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.911707 (E_RNA) where: Base-Base interactions energy: -162.202 where: short stacking energy: -68.596 Base-Backbone interact. energy: -1.945 local terms energy: -89.764095 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -20.414 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -254.241367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.241367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.241367 (E_RNA) where: Base-Base interactions energy: -170.011 where: short stacking energy: -72.179 Base-Backbone interact. energy: -0.003 local terms energy: -84.227789 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -25.229 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -253.307974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.307974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.307974 (E_RNA) where: Base-Base interactions energy: -174.975 where: short stacking energy: -67.794 Base-Backbone interact. energy: -0.410 local terms energy: -77.922878 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -19.909 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -242.941967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.941967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.941967 (E_RNA) where: Base-Base interactions energy: -169.311 where: short stacking energy: -68.171 Base-Backbone interact. energy: -0.005 local terms energy: -73.625687 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -20.657 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -97.027268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.027268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.027268 (E_RNA) where: Base-Base interactions energy: -32.384 where: short stacking energy: -32.384 Base-Backbone interact. energy: 0.607 local terms energy: -65.249900 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -89.988541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.988541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.988541 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -35.785 Base-Backbone interact. energy: 0.180 local terms energy: -48.269507 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: 0.276 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -88.180539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.180539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.180539 (E_RNA) where: Base-Base interactions energy: -42.287 where: short stacking energy: -33.401 Base-Backbone interact. energy: -0.569 local terms energy: -45.324764 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -0.818 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: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -289.758007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.758007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.758007 (E_RNA) where: Base-Base interactions energy: -199.097 where: short stacking energy: -85.625 Base-Backbone interact. energy: -0.346 local terms energy: -90.314371 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -26.734 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: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -274.890826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.890826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.890826 (E_RNA) where: Base-Base interactions energy: -189.521 where: short stacking energy: -83.152 Base-Backbone interact. energy: -0.136 local terms energy: -85.234261 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -25.345 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -253.941839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.941839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.941839 (E_RNA) where: Base-Base interactions energy: -173.223 where: short stacking energy: -65.675 Base-Backbone interact. energy: 0.962 local terms energy: -81.680246 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -19.967 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: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -268.713886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.713886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.713886 (E_RNA) where: Base-Base interactions energy: -179.898 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.284 local terms energy: -88.532190 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.030 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: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -251.874426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.874426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.874426 (E_RNA) where: Base-Base interactions energy: -180.362 where: short stacking energy: -61.209 Base-Backbone interact. energy: -0.152 local terms energy: -71.360518 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -10.014 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -23.232 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -224.411458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.411458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.411458 (E_RNA) where: Base-Base interactions energy: -157.753 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.745 local terms energy: -65.913165 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -20.700 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -245.761536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.761536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.761536 (E_RNA) where: Base-Base interactions energy: -164.781 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.004 local terms energy: -80.976576 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -22.364 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -99.751443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.751443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.751443 (E_RNA) where: Base-Base interactions energy: -51.059 where: short stacking energy: -28.025 Base-Backbone interact. energy: -0.090 local terms energy: -48.602887 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -1.775 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -101.118200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.118200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.118200 (E_RNA) where: Base-Base interactions energy: -40.238 where: short stacking energy: -38.647 Base-Backbone interact. energy: -0.399 local terms energy: -60.481421 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -8.692 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: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -78.606302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.606302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.606302 (E_RNA) where: Base-Base interactions energy: -27.414 where: short stacking energy: -24.844 Base-Backbone interact. energy: -0.500 local terms energy: -50.693024 where: bonds (distance) C4'-P energy: -6.837 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -3.911 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -282.261263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.261263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.261263 (E_RNA) where: Base-Base interactions energy: -197.234 where: short stacking energy: -78.649 Base-Backbone interact. energy: -0.018 local terms energy: -85.009050 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -24.147 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: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -270.220631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.220631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.220631 (E_RNA) where: Base-Base interactions energy: -186.678 where: short stacking energy: -77.121 Base-Backbone interact. energy: -0.201 local terms energy: -83.340988 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -19.320 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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -265.220392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.220392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.220392 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -77.821 Base-Backbone interact. energy: -0.791 local terms energy: -82.321410 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.988 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: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -269.272395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.272395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.272395 (E_RNA) where: Base-Base interactions energy: -185.456 where: short stacking energy: -76.751 Base-Backbone interact. energy: -0.006 local terms energy: -83.810642 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -266.894402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.894402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.894402 (E_RNA) where: Base-Base interactions energy: -185.435 where: short stacking energy: -76.701 Base-Backbone interact. energy: -0.081 local terms energy: -81.378489 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -24.014 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -241.725532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.725532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.725532 (E_RNA) where: Base-Base interactions energy: -163.182 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.933 local terms energy: -77.610565 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -17.736 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -231.825253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.825253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.825253 (E_RNA) where: Base-Base interactions energy: -153.567 where: short stacking energy: -62.244 Base-Backbone interact. energy: -0.013 local terms energy: -78.245337 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -13.072 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -111.303126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.303126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.303126 (E_RNA) where: Base-Base interactions energy: -58.241 where: short stacking energy: -34.407 Base-Backbone interact. energy: -0.033 local terms energy: -53.028660 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -7.761 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -86.973931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.973931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.973931 (E_RNA) where: Base-Base interactions energy: -26.726 where: short stacking energy: -23.417 Base-Backbone interact. energy: 1.335 local terms energy: -61.582522 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -5.144 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -80.748505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.748505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.748505 (E_RNA) where: Base-Base interactions energy: -25.050 where: short stacking energy: -24.460 Base-Backbone interact. energy: -0.228 local terms energy: -55.470063 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: 1.047 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: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -282.826043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.826043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.826043 (E_RNA) where: Base-Base interactions energy: -200.105 where: short stacking energy: -82.829 Base-Backbone interact. energy: -0.426 local terms energy: -82.295258 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -27.054 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -280.667204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.667204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.667204 (E_RNA) where: Base-Base interactions energy: -191.617 where: short stacking energy: -84.748 Base-Backbone interact. energy: -0.078 local terms energy: -88.972252 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -23.672 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: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -271.121416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.121416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.121416 (E_RNA) where: Base-Base interactions energy: -189.971 where: short stacking energy: -75.243 Base-Backbone interact. energy: -0.032 local terms energy: -81.118632 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -24.086 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: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -262.194187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.194187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.194187 (E_RNA) where: Base-Base interactions energy: -186.337 where: short stacking energy: -73.675 Base-Backbone interact. energy: -0.663 local terms energy: -75.193871 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -21.978 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: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -257.925087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.925087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.925087 (E_RNA) where: Base-Base interactions energy: -185.546 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.001 local terms energy: -72.378520 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -22.029 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: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -239.078588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.078588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.078588 (E_RNA) where: Base-Base interactions energy: -174.287 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.980 local terms energy: -63.811259 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -10.748 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -3.392 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: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -223.211692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.211692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.211692 (E_RNA) where: Base-Base interactions energy: -149.491 where: short stacking energy: -57.833 Base-Backbone interact. energy: -0.372 local terms energy: -73.349152 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -9.812 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -14.889 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: 347 Temperature: 1.250000 Total energy: -122.794046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.794046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.794046 (E_RNA) where: Base-Base interactions energy: -66.878 where: short stacking energy: -43.888 Base-Backbone interact. energy: -0.271 local terms energy: -55.645076 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -7.421 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -87.842773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.842773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.842773 (E_RNA) where: Base-Base interactions energy: -28.854 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.048 local terms energy: -58.940533 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -4.857 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: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -92.708320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.708320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.708320 (E_RNA) where: Base-Base interactions energy: -34.637 where: short stacking energy: -31.313 Base-Backbone interact. energy: 0.767 local terms energy: -58.838633 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -7.898 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: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -278.901271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.901271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.901271 (E_RNA) where: Base-Base interactions energy: -184.873 where: short stacking energy: -73.614 Base-Backbone interact. energy: 0.338 local terms energy: -94.366015 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -23.101 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -268.694833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.694833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.694833 (E_RNA) where: Base-Base interactions energy: -185.617 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.619 local terms energy: -82.458071 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -21.956 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: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -272.036475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.036475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.036475 (E_RNA) where: Base-Base interactions energy: -184.153 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.089 local terms energy: -87.794353 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -24.107 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -266.594658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.594658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.594658 (E_RNA) where: Base-Base interactions energy: -180.066 where: short stacking energy: -72.107 Base-Backbone interact. energy: -0.128 local terms energy: -86.400648 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -12.416 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -235.115551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.115551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.115551 (E_RNA) where: Base-Base interactions energy: -162.008 where: short stacking energy: -63.514 Base-Backbone interact. energy: -0.040 local terms energy: -73.067960 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -19.190 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: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -254.629601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.629601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.629601 (E_RNA) where: Base-Base interactions energy: -176.592 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.198 local terms energy: -77.840058 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -21.388 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -236.959850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.959850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.959850 (E_RNA) where: Base-Base interactions energy: -164.715 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.356 local terms energy: -71.888512 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -18.848 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: 348 Temperature: 1.250000 Total energy: -160.692073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.692073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.692073 (E_RNA) where: Base-Base interactions energy: -97.577 where: short stacking energy: -45.671 Base-Backbone interact. energy: 0.306 local terms energy: -63.420408 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -9.995 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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -88.324610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.324610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.324610 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.775 local terms energy: -54.458458 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -1.543 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: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -80.545501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.545501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.545501 (E_RNA) where: Base-Base interactions energy: -29.933 where: short stacking energy: -25.783 Base-Backbone interact. energy: 0.314 local terms energy: -50.926885 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -5.272 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: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -281.181402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.181402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.181402 (E_RNA) where: Base-Base interactions energy: -193.837 where: short stacking energy: -79.862 Base-Backbone interact. energy: -0.059 local terms energy: -87.285308 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.002 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: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -280.572992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.572992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.572992 (E_RNA) where: Base-Base interactions energy: -194.988 where: short stacking energy: -82.329 Base-Backbone interact. energy: -0.116 local terms energy: -85.469235 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -27.294 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: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -287.254581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.254581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.254581 (E_RNA) where: Base-Base interactions energy: -194.033 where: short stacking energy: -81.122 Base-Backbone interact. energy: -0.551 local terms energy: -92.669948 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -13.491 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -263.882185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.882185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.882185 (E_RNA) where: Base-Base interactions energy: -189.505 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.005 local terms energy: -74.371570 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -20.957 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: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -238.109583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.109583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.109583 (E_RNA) where: Base-Base interactions energy: -158.270 where: short stacking energy: -67.013 Base-Backbone interact. energy: -0.093 local terms energy: -79.747122 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -14.460 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: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -246.961717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.961717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.961717 (E_RNA) where: Base-Base interactions energy: -164.291 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.235 local terms energy: -82.435584 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -23.607 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: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -217.732796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.732796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.732796 (E_RNA) where: Base-Base interactions energy: -145.286 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.194 local terms energy: -72.252977 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -9.489 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -177.882821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.882821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.882821 (E_RNA) where: Base-Base interactions energy: -111.639 where: short stacking energy: -50.404 Base-Backbone interact. energy: -0.247 local terms energy: -65.996118 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -10.573 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: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -92.698094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.698094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.698094 (E_RNA) where: Base-Base interactions energy: -29.724 where: short stacking energy: -26.689 Base-Backbone interact. energy: -0.099 local terms energy: -62.874887 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -3.043 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -76.368493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.368493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.368493 (E_RNA) where: Base-Base interactions energy: -25.517 where: short stacking energy: -25.517 Base-Backbone interact. energy: 2.174 local terms energy: -53.025562 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: 2.553 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: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -289.081938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.081938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.081938 (E_RNA) where: Base-Base interactions energy: -199.418 where: short stacking energy: -82.282 Base-Backbone interact. energy: -0.156 local terms energy: -89.507683 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -27.128 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: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -273.887829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.887829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.887829 (E_RNA) where: Base-Base interactions energy: -184.642 where: short stacking energy: -68.880 Base-Backbone interact. energy: -0.001 local terms energy: -89.244713 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -22.572 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: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -275.818229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.818229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.818229 (E_RNA) where: Base-Base interactions energy: -187.892 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.004 local terms energy: -87.922112 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -23.247 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -268.313565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.313565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.313565 (E_RNA) where: Base-Base interactions energy: -185.010 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.001 local terms energy: -83.302873 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -23.838 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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -256.672064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.672064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.672064 (E_RNA) where: Base-Base interactions energy: -174.760 where: short stacking energy: -77.861 Base-Backbone interact. energy: 0.360 local terms energy: -82.272545 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -8.941 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: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -240.514476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.514476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.514476 (E_RNA) where: Base-Base interactions energy: -165.205 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.250 local terms energy: -75.059261 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -13.900 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -224.631056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.631056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.631056 (E_RNA) where: Base-Base interactions energy: -151.160 where: short stacking energy: -57.961 Base-Backbone interact. energy: -3.107 local terms energy: -70.363982 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -19.093 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: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -172.612161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.612161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.612161 (E_RNA) where: Base-Base interactions energy: -107.768 where: short stacking energy: -48.694 Base-Backbone interact. energy: -0.030 local terms energy: -64.813711 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -10.046 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -97.686168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.686168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.686168 (E_RNA) where: Base-Base interactions energy: -36.597 where: short stacking energy: -36.597 Base-Backbone interact. energy: -0.733 local terms energy: -60.355733 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -7.869 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: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -87.560202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.560202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.560202 (E_RNA) where: Base-Base interactions energy: -36.526 where: short stacking energy: -21.694 Base-Backbone interact. energy: -0.222 local terms energy: -50.812045 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: 3.247 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: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -287.302893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.302893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.302893 (E_RNA) where: Base-Base interactions energy: -194.574 where: short stacking energy: -83.302 Base-Backbone interact. energy: -0.656 local terms energy: -92.072702 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -278.657108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.657108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.657108 (E_RNA) where: Base-Base interactions energy: -194.525 where: short stacking energy: -82.956 Base-Backbone interact. energy: -0.023 local terms energy: -84.109003 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -24.545 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -282.887969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.887969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.887969 (E_RNA) where: Base-Base interactions energy: -195.559 where: short stacking energy: -75.131 Base-Backbone interact. energy: -0.001 local terms energy: -87.327259 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -25.185 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -257.594567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.594567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.594567 (E_RNA) where: Base-Base interactions energy: -179.909 where: short stacking energy: -65.957 Base-Backbone interact. energy: -0.635 local terms energy: -77.050641 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -247.769770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.769770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.769770 (E_RNA) where: Base-Base interactions energy: -169.558 where: short stacking energy: -70.379 Base-Backbone interact. energy: 0.302 local terms energy: -78.513525 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -9.819 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: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -250.538437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.538437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.538437 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -71.300 Base-Backbone interact. energy: 0.165 local terms energy: -84.431662 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -22.316 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -241.642622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.642622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.642622 (E_RNA) where: Base-Base interactions energy: -165.768 where: short stacking energy: -69.174 Base-Backbone interact. energy: -0.680 local terms energy: -75.194644 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -20.123 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -167.939311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.939311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.939311 (E_RNA) where: Base-Base interactions energy: -103.071 where: short stacking energy: -43.290 Base-Backbone interact. energy: -0.806 local terms energy: -64.062946 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -10.002 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -91.513704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.513704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.513704 (E_RNA) where: Base-Base interactions energy: -31.977 where: short stacking energy: -31.243 Base-Backbone interact. energy: -0.384 local terms energy: -59.152662 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -2.029 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -78.245677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.245677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.245677 (E_RNA) where: Base-Base interactions energy: -20.147 where: short stacking energy: -17.692 Base-Backbone interact. energy: -0.001 local terms energy: -58.096707 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -3.631 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: 352 Temperature: 0.900000 Total energy: -283.286313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.286313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.286313 (E_RNA) where: Base-Base interactions energy: -193.233 where: short stacking energy: -77.973 Base-Backbone interact. energy: -0.015 local terms energy: -90.038559 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -27.732 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: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -279.692589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.692589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.692589 (E_RNA) where: Base-Base interactions energy: -194.754 where: short stacking energy: -81.254 Base-Backbone interact. energy: -0.222 local terms energy: -84.716370 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -23.966 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -278.103120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.103120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.103120 (E_RNA) where: Base-Base interactions energy: -190.525 where: short stacking energy: -72.562 Base-Backbone interact. energy: -0.367 local terms energy: -87.210300 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -23.684 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -262.370530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.370530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.370530 (E_RNA) where: Base-Base interactions energy: -183.860 where: short stacking energy: -72.689 Base-Backbone interact. energy: -0.003 local terms energy: -78.507713 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -19.588 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: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -259.725078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.725078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.725078 (E_RNA) where: Base-Base interactions energy: -185.317 where: short stacking energy: -71.536 Base-Backbone interact. energy: -0.026 local terms energy: -74.381577 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -24.292 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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -253.357377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.357377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.357377 (E_RNA) where: Base-Base interactions energy: -173.156 where: short stacking energy: -68.239 Base-Backbone interact. energy: 1.463 local terms energy: -81.665076 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -9.745 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: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -244.554247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.554247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.554247 (E_RNA) where: Base-Base interactions energy: -168.878 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.003 local terms energy: -75.673110 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -24.225 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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -174.775634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.775634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.775634 (E_RNA) where: Base-Base interactions energy: -110.867 where: short stacking energy: -58.059 Base-Backbone interact. energy: -0.019 local terms energy: -63.889768 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -11.550 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: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -90.496818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.496818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.496818 (E_RNA) where: Base-Base interactions energy: -36.259 where: short stacking energy: -28.971 Base-Backbone interact. energy: -0.791 local terms energy: -53.446655 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -6.220 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -103.394297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.394297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.394297 (E_RNA) where: Base-Base interactions energy: -39.200 where: short stacking energy: -39.200 Base-Backbone interact. energy: -0.242 local terms energy: -63.952403 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -3.537 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -283.793440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.793440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.793440 (E_RNA) where: Base-Base interactions energy: -193.543 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.093 local terms energy: -90.156726 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -25.755 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -276.923368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.923368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.923368 (E_RNA) where: Base-Base interactions energy: -191.025 where: short stacking energy: -74.022 Base-Backbone interact. energy: -0.795 local terms energy: -85.103255 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -21.876 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: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -270.319273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.319273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.319273 (E_RNA) where: Base-Base interactions energy: -185.166 where: short stacking energy: -73.003 Base-Backbone interact. energy: -1.123 local terms energy: -84.030016 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -23.666 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: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -276.150305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.150305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.150305 (E_RNA) where: Base-Base interactions energy: -188.851 where: short stacking energy: -74.195 Base-Backbone interact. energy: -0.287 local terms energy: -87.012436 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -25.731 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: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -261.478179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.478179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.478179 (E_RNA) where: Base-Base interactions energy: -180.971 where: short stacking energy: -73.619 Base-Backbone interact. energy: -0.093 local terms energy: -80.413847 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -248.431445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.431445 (E_RNA) where: Base-Base interactions energy: -168.582 where: short stacking energy: -69.817 Base-Backbone interact. energy: -0.571 local terms energy: -79.277630 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -20.850 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: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -248.701308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.701308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.701308 (E_RNA) where: Base-Base interactions energy: -174.738 where: short stacking energy: -74.987 Base-Backbone interact. energy: -0.006 local terms energy: -73.957840 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -23.458 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -171.311288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.311288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.311288 (E_RNA) where: Base-Base interactions energy: -106.440 where: short stacking energy: -46.545 Base-Backbone interact. energy: -0.090 local terms energy: -64.780822 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -11.721 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: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -85.503464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.503464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.503464 (E_RNA) where: Base-Base interactions energy: -40.095 where: short stacking energy: -26.324 Base-Backbone interact. energy: -1.282 local terms energy: -44.126571 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -6.800 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -80.861651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.861651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.861651 (E_RNA) where: Base-Base interactions energy: -33.284 where: short stacking energy: -27.728 Base-Backbone interact. energy: -0.182 local terms energy: -47.395987 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -6.550 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -299.196394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.196394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.196394 (E_RNA) where: Base-Base interactions energy: -196.129 where: short stacking energy: -79.700 Base-Backbone interact. energy: -0.323 local terms energy: -102.744846 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -27.370 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: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -274.626862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.626862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.626862 (E_RNA) where: Base-Base interactions energy: -188.469 where: short stacking energy: -80.485 Base-Backbone interact. energy: -0.003 local terms energy: -86.154810 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -25.756 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -273.569552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.569552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.569552 (E_RNA) where: Base-Base interactions energy: -194.795 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.952 local terms energy: -77.822780 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -25.337 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: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -256.572057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.572057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.572057 (E_RNA) where: Base-Base interactions energy: -175.627 where: short stacking energy: -73.057 Base-Backbone interact. energy: -0.023 local terms energy: -80.921740 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -20.831 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -258.257757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.257757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.257757 (E_RNA) where: Base-Base interactions energy: -179.912 where: short stacking energy: -72.380 Base-Backbone interact. energy: -0.266 local terms energy: -78.079115 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -21.590 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -248.966863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.966863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.966863 (E_RNA) where: Base-Base interactions energy: -172.365 where: short stacking energy: -68.902 Base-Backbone interact. energy: 0.236 local terms energy: -76.837735 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -10.990 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -21.982 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: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -252.355014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.355014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.355014 (E_RNA) where: Base-Base interactions energy: -172.780 where: short stacking energy: -67.442 Base-Backbone interact. energy: -0.002 local terms energy: -79.572564 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -19.677 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -177.243227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.243227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.243227 (E_RNA) where: Base-Base interactions energy: -111.428 where: short stacking energy: -51.301 Base-Backbone interact. energy: -0.001 local terms energy: -65.813549 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -14.347 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: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -88.484025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.484025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.484025 (E_RNA) where: Base-Base interactions energy: -30.815 where: short stacking energy: -22.121 Base-Backbone interact. energy: -0.045 local terms energy: -57.623996 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -10.953 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: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -79.865570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.865570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.865570 (E_RNA) where: Base-Base interactions energy: -31.945 where: short stacking energy: -27.543 Base-Backbone interact. energy: -0.127 local terms energy: -47.793730 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -9.267 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -2.235 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -287.178923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.178923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.178923 (E_RNA) where: Base-Base interactions energy: -198.361 where: short stacking energy: -81.801 Base-Backbone interact. energy: -0.360 local terms energy: -88.457879 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -26.942 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -276.681496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.681496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.681496 (E_RNA) where: Base-Base interactions energy: -192.297 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.064 local terms energy: -84.320647 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -10.151 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -267.375718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.375718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.375718 (E_RNA) where: Base-Base interactions energy: -181.727 where: short stacking energy: -70.704 Base-Backbone interact. energy: -0.107 local terms energy: -85.541368 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -19.449 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -260.230593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.230593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.230593 (E_RNA) where: Base-Base interactions energy: -179.833 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.166 local terms energy: -80.231985 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -19.959 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -243.055135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.055135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.055135 (E_RNA) where: Base-Base interactions energy: -165.371 where: short stacking energy: -63.459 Base-Backbone interact. energy: -0.046 local terms energy: -77.637623 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -20.669 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -239.037765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.037765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.037765 (E_RNA) where: Base-Base interactions energy: -163.313 where: short stacking energy: -65.046 Base-Backbone interact. energy: -0.034 local terms energy: -75.691094 where: bonds (distance) C4'-P energy: -7.474 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -18.046 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: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -245.333584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.333584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.333584 (E_RNA) where: Base-Base interactions energy: -176.406 where: short stacking energy: -70.419 Base-Backbone interact. energy: -0.279 local terms energy: -68.648323 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -6.730 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -20.124 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -175.573740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.573740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.573740 (E_RNA) where: Base-Base interactions energy: -106.750 where: short stacking energy: -51.172 Base-Backbone interact. energy: 0.592 local terms energy: -69.416429 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -11.816 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: 355 Temperature: 1.300000 Total energy: -88.838385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.838385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.838385 (E_RNA) where: Base-Base interactions energy: -30.967 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.807 local terms energy: -57.063773 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -85.573288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.573288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.573288 (E_RNA) where: Base-Base interactions energy: -29.000 where: short stacking energy: -24.678 Base-Backbone interact. energy: 0.297 local terms energy: -56.870440 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -10.624 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: 1.368 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: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -288.186684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.186684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.186684 (E_RNA) where: Base-Base interactions energy: -197.105 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.008 local terms energy: -91.074023 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -270.570906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.570906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.570906 (E_RNA) where: Base-Base interactions energy: -186.996 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.008 local terms energy: -83.566929 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -24.089 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -267.468278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.468278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.468278 (E_RNA) where: Base-Base interactions energy: -175.745 where: short stacking energy: -73.013 Base-Backbone interact. energy: -0.088 local terms energy: -91.634894 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -22.252 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: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -252.055119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.055119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.055119 (E_RNA) where: Base-Base interactions energy: -173.361 where: short stacking energy: -64.537 Base-Backbone interact. energy: 1.672 local terms energy: -80.365412 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -17.759 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -262.582551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.582551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.582551 (E_RNA) where: Base-Base interactions energy: -182.665 where: short stacking energy: -77.880 Base-Backbone interact. energy: -0.003 local terms energy: -79.914925 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -10.594 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -241.149090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.149090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.149090 (E_RNA) where: Base-Base interactions energy: -164.288 where: short stacking energy: -70.504 Base-Backbone interact. energy: -0.012 local terms energy: -76.848637 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -244.883038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.883038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.883038 (E_RNA) where: Base-Base interactions energy: -163.930 where: short stacking energy: -68.101 Base-Backbone interact. energy: 0.523 local terms energy: -81.476427 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -20.721 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: 356 Temperature: 1.250000 Total energy: -170.525759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.525759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.525759 (E_RNA) where: Base-Base interactions energy: -105.649 where: short stacking energy: -44.979 Base-Backbone interact. energy: -0.292 local terms energy: -64.585199 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -12.601 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -77.842155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.842155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.842155 (E_RNA) where: Base-Base interactions energy: -27.876 where: short stacking energy: -26.478 Base-Backbone interact. energy: -0.210 local terms energy: -49.756074 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -9.674 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: 1.625 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: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -83.949607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.949607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.949607 (E_RNA) where: Base-Base interactions energy: -30.185 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.943 local terms energy: -52.821410 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -0.640 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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -278.660108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.660108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.660108 (E_RNA) where: Base-Base interactions energy: -193.054 where: short stacking energy: -85.271 Base-Backbone interact. energy: -0.005 local terms energy: -85.600459 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -24.098 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: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -285.061373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.061373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.061373 (E_RNA) where: Base-Base interactions energy: -203.437 where: short stacking energy: -76.102 Base-Backbone interact. energy: -0.192 local terms energy: -81.433137 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -9.543 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -279.246355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.246355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.246355 (E_RNA) where: Base-Base interactions energy: -196.789 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.004 local terms energy: -82.454001 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -21.006 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -263.546796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.546796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.546796 (E_RNA) where: Base-Base interactions energy: -181.770 where: short stacking energy: -76.300 Base-Backbone interact. energy: -0.056 local terms energy: -81.721036 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -22.505 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -258.682730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.682730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.682730 (E_RNA) where: Base-Base interactions energy: -180.688 where: short stacking energy: -69.042 Base-Backbone interact. energy: -0.155 local terms energy: -77.839856 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -21.706 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -255.713200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.713200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.713200 (E_RNA) where: Base-Base interactions energy: -176.130 where: short stacking energy: -76.441 Base-Backbone interact. energy: -0.231 local terms energy: -79.351580 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -257.278065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.278065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.278065 (E_RNA) where: Base-Base interactions energy: -170.070 where: short stacking energy: -71.009 Base-Backbone interact. energy: -0.085 local terms energy: -87.122483 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -21.445 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -166.766467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.766467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.766467 (E_RNA) where: Base-Base interactions energy: -100.983 where: short stacking energy: -38.910 Base-Backbone interact. energy: -0.124 local terms energy: -65.659116 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -10.484 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -94.835103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.835103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.835103 (E_RNA) where: Base-Base interactions energy: -43.920 where: short stacking energy: -34.933 Base-Backbone interact. energy: -0.081 local terms energy: -50.834760 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -3.021 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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -76.300812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.300812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.300812 (E_RNA) where: Base-Base interactions energy: -29.529 where: short stacking energy: -27.287 Base-Backbone interact. energy: -0.219 local terms energy: -46.553101 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -2.321 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: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -279.152512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.152512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.152512 (E_RNA) where: Base-Base interactions energy: -190.257 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.158 local terms energy: -88.737035 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -277.448009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.448009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.448009 (E_RNA) where: Base-Base interactions energy: -192.712 where: short stacking energy: -85.032 Base-Backbone interact. energy: -0.001 local terms energy: -84.734915 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -24.143 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -273.744256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.744256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.744256 (E_RNA) where: Base-Base interactions energy: -188.628 where: short stacking energy: -77.415 Base-Backbone interact. energy: -0.228 local terms energy: -84.887906 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -9.112 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: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -246.365370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.365370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.365370 (E_RNA) where: Base-Base interactions energy: -167.311 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.204 local terms energy: -78.850485 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -16.164 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -271.101815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.101815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.101815 (E_RNA) where: Base-Base interactions energy: -190.733 where: short stacking energy: -73.762 Base-Backbone interact. energy: -0.224 local terms energy: -80.144962 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -23.115 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -243.208976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.208976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.208976 (E_RNA) where: Base-Base interactions energy: -158.871 where: short stacking energy: -66.103 Base-Backbone interact. energy: -0.051 local terms energy: -84.286986 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -20.131 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -240.084477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.084477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.084477 (E_RNA) where: Base-Base interactions energy: -162.472 where: short stacking energy: -71.055 Base-Backbone interact. energy: -0.216 local terms energy: -77.396720 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -22.819 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: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -175.494859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.494859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.494859 (E_RNA) where: Base-Base interactions energy: -94.855 where: short stacking energy: -46.577 Base-Backbone interact. energy: 0.593 local terms energy: -81.232826 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -14.998 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -98.250671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.250671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.250671 (E_RNA) where: Base-Base interactions energy: -37.893 where: short stacking energy: -33.135 Base-Backbone interact. energy: -0.047 local terms energy: -60.310513 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -3.535 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -88.712214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.712214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.712214 (E_RNA) where: Base-Base interactions energy: -31.231 where: short stacking energy: -29.792 Base-Backbone interact. energy: -0.124 local terms energy: -57.356764 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -5.048 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: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -289.678596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.678596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.678596 (E_RNA) where: Base-Base interactions energy: -198.422 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.682 local terms energy: -90.574076 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -26.491 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: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -276.690252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.690252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.690252 (E_RNA) where: Base-Base interactions energy: -189.533 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.001 local terms energy: -87.156228 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -23.230 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: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -274.169436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.169436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.169436 (E_RNA) where: Base-Base interactions energy: -182.458 where: short stacking energy: -77.664 Base-Backbone interact. energy: -0.787 local terms energy: -90.923765 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -23.073 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -268.348037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.348037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.348037 (E_RNA) where: Base-Base interactions energy: -177.288 where: short stacking energy: -70.597 Base-Backbone interact. energy: -0.001 local terms energy: -91.058561 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -25.173 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -249.695670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.695670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.695670 (E_RNA) where: Base-Base interactions energy: -164.680 where: short stacking energy: -69.149 Base-Backbone interact. energy: -1.084 local terms energy: -83.932010 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -21.018 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -248.283234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.283234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.283234 (E_RNA) where: Base-Base interactions energy: -168.169 where: short stacking energy: -68.374 Base-Backbone interact. energy: -0.011 local terms energy: -80.102954 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -232.541379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.541379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.541379 (E_RNA) where: Base-Base interactions energy: -155.765 where: short stacking energy: -65.656 Base-Backbone interact. energy: 2.940 local terms energy: -79.715922 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -16.511 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -164.881734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.881734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.881734 (E_RNA) where: Base-Base interactions energy: -110.163 where: short stacking energy: -47.165 Base-Backbone interact. energy: -0.721 local terms energy: -53.997911 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -9.797 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -7.899 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: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -103.446076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.446076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.446076 (E_RNA) where: Base-Base interactions energy: -44.105 where: short stacking energy: -33.118 Base-Backbone interact. energy: -0.462 local terms energy: -58.879059 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -6.220 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: 359 Temperature: 1.350000 Total energy: -90.036698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.036698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.036698 (E_RNA) where: Base-Base interactions energy: -31.225 where: short stacking energy: -29.598 Base-Backbone interact. energy: -0.265 local terms energy: -58.547164 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -3.283 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -278.363568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.363568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.363568 (E_RNA) where: Base-Base interactions energy: -192.529 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.332 local terms energy: -85.502274 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -23.679 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: 360 Temperature: 0.950000 Total energy: -280.218612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.218612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.218612 (E_RNA) where: Base-Base interactions energy: -193.671 where: short stacking energy: -75.201 Base-Backbone interact. energy: -0.091 local terms energy: -86.456313 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -25.447 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -263.525374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.525374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.525374 (E_RNA) where: Base-Base interactions energy: -178.059 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.012 local terms energy: -85.454587 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -23.529 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: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -266.270468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.270468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.270468 (E_RNA) where: Base-Base interactions energy: -187.061 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.003 local terms energy: -79.206589 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -19.594 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -265.315996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.315996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.315996 (E_RNA) where: Base-Base interactions energy: -183.721 where: short stacking energy: -80.537 Base-Backbone interact. energy: -0.722 local terms energy: -80.873130 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -24.659 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: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -253.160335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.160335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.160335 (E_RNA) where: Base-Base interactions energy: -180.946 where: short stacking energy: -70.701 Base-Backbone interact. energy: -0.002 local terms energy: -72.211951 where: bonds (distance) C4'-P energy: -6.701 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.457 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: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -252.028765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.028765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.028765 (E_RNA) where: Base-Base interactions energy: -172.013 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.277 local terms energy: -79.738544 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -20.408 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -162.046166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.046166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.046166 (E_RNA) where: Base-Base interactions energy: -102.164 where: short stacking energy: -45.612 Base-Backbone interact. energy: 0.351 local terms energy: -60.233245 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -8.011 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -8.809 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -91.512962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.512962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.512962 (E_RNA) where: Base-Base interactions energy: -41.241 where: short stacking energy: -26.814 Base-Backbone interact. energy: 0.059 local terms energy: -50.330405 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.901 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: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -87.874808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.874808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.874808 (E_RNA) where: Base-Base interactions energy: -28.588 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.131 local terms energy: -59.155239 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -7.756 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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -278.757635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.757635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.757635 (E_RNA) where: Base-Base interactions energy: -194.915 where: short stacking energy: -81.547 Base-Backbone interact. energy: -0.105 local terms energy: -83.736857 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -22.595 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: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -277.904848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.904848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.904848 (E_RNA) where: Base-Base interactions energy: -189.172 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.406 local terms energy: -88.326545 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -25.844 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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -278.291259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.291259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.291259 (E_RNA) where: Base-Base interactions energy: -188.566 where: short stacking energy: -82.544 Base-Backbone interact. energy: -0.003 local terms energy: -89.722485 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -24.745 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: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -254.819368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.819368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.819368 (E_RNA) where: Base-Base interactions energy: -169.105 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.005 local terms energy: -85.709536 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -11.181 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -262.608429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.608429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.608429 (E_RNA) where: Base-Base interactions energy: -173.223 where: short stacking energy: -70.724 Base-Backbone interact. energy: -0.001 local terms energy: -89.384572 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -14.758 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: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -247.662716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.662716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.662716 (E_RNA) where: Base-Base interactions energy: -168.950 where: short stacking energy: -66.550 Base-Backbone interact. energy: 0.818 local terms energy: -79.530348 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -18.423 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: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -240.310324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.310324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.310324 (E_RNA) where: Base-Base interactions energy: -156.517 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.289 local terms energy: -83.504597 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -20.291 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: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -168.076563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.076563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.076563 (E_RNA) where: Base-Base interactions energy: -112.649 where: short stacking energy: -50.155 Base-Backbone interact. energy: -0.106 local terms energy: -55.322197 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -10.883 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -98.447787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.447787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.447787 (E_RNA) where: Base-Base interactions energy: -37.072 where: short stacking energy: -36.940 Base-Backbone interact. energy: -0.141 local terms energy: -61.234895 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -6.660 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -79.737598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.737598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.737598 (E_RNA) where: Base-Base interactions energy: -23.537 where: short stacking energy: -20.906 Base-Backbone interact. energy: 1.204 local terms energy: -57.404402 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -10.432 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -284.937920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.937920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.937920 (E_RNA) where: Base-Base interactions energy: -197.425 where: short stacking energy: -83.403 Base-Backbone interact. energy: -0.002 local terms energy: -87.511213 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -26.909 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: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -281.270296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.270296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.270296 (E_RNA) where: Base-Base interactions energy: -188.686 where: short stacking energy: -78.195 Base-Backbone interact. energy: 0.365 local terms energy: -92.949191 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -23.838 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: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -267.902391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.902391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.902391 (E_RNA) where: Base-Base interactions energy: -182.899 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.180 local terms energy: -84.823709 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -21.640 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: 362 Temperature: 1.050000 Total energy: -254.076743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.076743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.076743 (E_RNA) where: Base-Base interactions energy: -164.854 where: short stacking energy: -66.221 Base-Backbone interact. energy: -0.425 local terms energy: -88.797877 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -19.241 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -258.413315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.413315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.413315 (E_RNA) where: Base-Base interactions energy: -181.182 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.474 local terms energy: -76.756522 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -9.460 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: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -264.914003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.914003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.914003 (E_RNA) where: Base-Base interactions energy: -178.214 where: short stacking energy: -76.894 Base-Backbone interact. energy: -1.079 local terms energy: -85.620724 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -259.163736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.163736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.163736 (E_RNA) where: Base-Base interactions energy: -185.714 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.013 local terms energy: -73.437451 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -21.500 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -170.536387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.536387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.536387 (E_RNA) where: Base-Base interactions energy: -105.721 where: short stacking energy: -45.616 Base-Backbone interact. energy: 0.569 local terms energy: -65.384837 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -11.009 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -87.217422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.217422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.217422 (E_RNA) where: Base-Base interactions energy: -47.427 where: short stacking energy: -15.106 Base-Backbone interact. energy: 0.705 local terms energy: -40.494705 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: 2.395 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: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -78.059821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.059821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.059821 (E_RNA) where: Base-Base interactions energy: -31.695 where: short stacking energy: -30.441 Base-Backbone interact. energy: -0.315 local terms energy: -46.049393 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -0.783 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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -282.950200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.950200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.950200 (E_RNA) where: Base-Base interactions energy: -195.106 where: short stacking energy: -79.068 Base-Backbone interact. energy: -0.266 local terms energy: -87.578762 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -24.928 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -283.045052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.045052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.045052 (E_RNA) where: Base-Base interactions energy: -196.311 where: short stacking energy: -83.616 Base-Backbone interact. energy: 0.095 local terms energy: -86.829511 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -23.850 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: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -271.554620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.554620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.554620 (E_RNA) where: Base-Base interactions energy: -189.553 where: short stacking energy: -80.219 Base-Backbone interact. energy: 0.233 local terms energy: -82.234482 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -25.011 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -267.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.244859 (E_RNA) where: Base-Base interactions energy: -178.845 where: short stacking energy: -72.881 Base-Backbone interact. energy: -0.016 local terms energy: -88.384522 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -23.887 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: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -259.337008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.337008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.337008 (E_RNA) where: Base-Base interactions energy: -185.676 where: short stacking energy: -72.315 Base-Backbone interact. energy: -0.027 local terms energy: -73.634050 where: bonds (distance) C4'-P energy: -9.235 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -8.527 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: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -254.292205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.292205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.292205 (E_RNA) where: Base-Base interactions energy: -179.997 where: short stacking energy: -68.076 Base-Backbone interact. energy: -0.621 local terms energy: -73.674616 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -21.634 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: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -242.795678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.795678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.795678 (E_RNA) where: Base-Base interactions energy: -163.766 where: short stacking energy: -63.345 Base-Backbone interact. energy: -0.109 local terms energy: -78.920587 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -178.674885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.674885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.674885 (E_RNA) where: Base-Base interactions energy: -116.598 where: short stacking energy: -43.411 Base-Backbone interact. energy: -0.159 local terms energy: -61.918041 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -7.292 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -92.607528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.607528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.607528 (E_RNA) where: Base-Base interactions energy: -40.004 where: short stacking energy: -40.004 Base-Backbone interact. energy: -0.080 local terms energy: -52.523282 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -8.132 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: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -83.286205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.286205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.286205 (E_RNA) where: Base-Base interactions energy: -43.289 where: short stacking energy: -17.492 Base-Backbone interact. energy: -0.048 local terms energy: -39.949706 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -5.035 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: 7.436 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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -292.393499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.393499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.393499 (E_RNA) where: Base-Base interactions energy: -202.157 where: short stacking energy: -81.860 Base-Backbone interact. energy: 0.631 local terms energy: -90.866886 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -270.003134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.003134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.003134 (E_RNA) where: Base-Base interactions energy: -187.750 where: short stacking energy: -77.242 Base-Backbone interact. energy: 0.736 local terms energy: -82.989973 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -25.255 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: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -266.794019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.794019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.794019 (E_RNA) where: Base-Base interactions energy: -184.520 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.098 local terms energy: -82.176102 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -22.444 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -254.954321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.954321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.954321 (E_RNA) where: Base-Base interactions energy: -179.948 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.000 local terms energy: -75.006241 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -24.188 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: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -262.088800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.088800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.088800 (E_RNA) where: Base-Base interactions energy: -180.765 where: short stacking energy: -76.400 Base-Backbone interact. energy: -0.834 local terms energy: -80.490095 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -24.714 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -243.605592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.605592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.605592 (E_RNA) where: Base-Base interactions energy: -162.008 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.018 local terms energy: -81.580003 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -20.444 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -230.453186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.453186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.453186 (E_RNA) where: Base-Base interactions energy: -158.629 where: short stacking energy: -69.468 Base-Backbone interact. energy: -0.021 local terms energy: -71.803352 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -18.495 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: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -172.075533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.075533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.075533 (E_RNA) where: Base-Base interactions energy: -113.986 where: short stacking energy: -50.748 Base-Backbone interact. energy: -0.253 local terms energy: -57.836403 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -7.265 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: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -93.710974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.710974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.710974 (E_RNA) where: Base-Base interactions energy: -46.147 where: short stacking energy: -19.851 Base-Backbone interact. energy: -0.741 local terms energy: -46.822706 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -9.555 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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -85.624251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.624251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.624251 (E_RNA) where: Base-Base interactions energy: -27.742 where: short stacking energy: -27.504 Base-Backbone interact. energy: 0.911 local terms energy: -58.793853 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -5.454 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: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -281.888938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.888938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.888938 (E_RNA) where: Base-Base interactions energy: -198.336 where: short stacking energy: -82.546 Base-Backbone interact. energy: -0.017 local terms energy: -83.535956 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -24.643 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -275.511005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.511005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.511005 (E_RNA) where: Base-Base interactions energy: -188.816 where: short stacking energy: -75.289 Base-Backbone interact. energy: -0.004 local terms energy: -86.690898 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -21.960 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: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -276.436621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.436621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.436621 (E_RNA) where: Base-Base interactions energy: -184.891 where: short stacking energy: -80.440 Base-Backbone interact. energy: -0.019 local terms energy: -91.527012 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -12.436 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -255.710238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.710238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.710238 (E_RNA) where: Base-Base interactions energy: -176.033 where: short stacking energy: -78.222 Base-Backbone interact. energy: -0.170 local terms energy: -79.506981 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -24.714 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -249.613408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.613408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.613408 (E_RNA) where: Base-Base interactions energy: -174.492 where: short stacking energy: -71.714 Base-Backbone interact. energy: -0.098 local terms energy: -75.023341 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -20.209 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -238.610404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.610404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.610404 (E_RNA) where: Base-Base interactions energy: -170.924 where: short stacking energy: -66.822 Base-Backbone interact. energy: -0.397 local terms energy: -67.289651 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -14.423 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: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -248.765410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.765410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.765410 (E_RNA) where: Base-Base interactions energy: -177.122 where: short stacking energy: -68.753 Base-Backbone interact. energy: 2.986 local terms energy: -74.628512 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -20.175 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -171.514499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.514499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.514499 (E_RNA) where: Base-Base interactions energy: -119.369 where: short stacking energy: -44.429 Base-Backbone interact. energy: 1.217 local terms energy: -53.362423 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -4.688 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: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -120.031365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.031365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.031365 (E_RNA) where: Base-Base interactions energy: -61.207 where: short stacking energy: -37.884 Base-Backbone interact. energy: -0.014 local terms energy: -58.809694 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -6.562 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -87.261900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.261900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.261900 (E_RNA) where: Base-Base interactions energy: -28.151 where: short stacking energy: -27.862 Base-Backbone interact. energy: -0.080 local terms energy: -59.030783 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -5.193 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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -284.725351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.725351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.725351 (E_RNA) where: Base-Base interactions energy: -189.854 where: short stacking energy: -80.795 Base-Backbone interact. energy: -0.006 local terms energy: -94.865168 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -23.699 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -266.246925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.246925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.246925 (E_RNA) where: Base-Base interactions energy: -184.790 where: short stacking energy: -72.086 Base-Backbone interact. energy: 0.102 local terms energy: -81.559031 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -27.315 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: 366 Temperature: 1.000000 Total energy: -263.456696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.456696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.456696 (E_RNA) where: Base-Base interactions energy: -175.637 where: short stacking energy: -73.833 Base-Backbone interact. energy: -0.168 local terms energy: -87.651900 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -22.215 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -257.126567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.126567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.126567 (E_RNA) where: Base-Base interactions energy: -170.679 where: short stacking energy: -65.575 Base-Backbone interact. energy: -0.236 local terms energy: -86.211654 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -22.009 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -267.427118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.427118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.427118 (E_RNA) where: Base-Base interactions energy: -191.259 where: short stacking energy: -73.631 Base-Backbone interact. energy: 1.423 local terms energy: -77.591693 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -21.070 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: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -244.110066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.110066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.110066 (E_RNA) where: Base-Base interactions energy: -170.755 where: short stacking energy: -71.717 Base-Backbone interact. energy: 0.019 local terms energy: -73.374235 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -19.998 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -244.819644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.819644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.819644 (E_RNA) where: Base-Base interactions energy: -162.247 where: short stacking energy: -62.169 Base-Backbone interact. energy: 0.487 local terms energy: -83.059560 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.120 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -186.864687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.864687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.864687 (E_RNA) where: Base-Base interactions energy: -111.192 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.239 local terms energy: -75.433246 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -15.187 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: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -83.673395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.673395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.673395 (E_RNA) where: Base-Base interactions energy: -28.052 where: short stacking energy: -28.052 Base-Backbone interact. energy: 2.091 local terms energy: -57.711989 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -6.802 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -78.745565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.745565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.745565 (E_RNA) where: Base-Base interactions energy: -24.877 where: short stacking energy: -24.119 Base-Backbone interact. energy: -0.201 local terms energy: -53.667197 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -0.256 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -285.816843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.816843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.816843 (E_RNA) where: Base-Base interactions energy: -197.019 where: short stacking energy: -84.565 Base-Backbone interact. energy: -0.001 local terms energy: -88.797563 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -22.365 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -273.484038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.484038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.484038 (E_RNA) where: Base-Base interactions energy: -192.156 where: short stacking energy: -72.529 Base-Backbone interact. energy: -0.017 local terms energy: -81.310792 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -18.650 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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -266.074416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.074416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.074416 (E_RNA) where: Base-Base interactions energy: -182.178 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.125 local terms energy: -83.771317 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -18.822 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -259.157225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.157225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.157225 (E_RNA) where: Base-Base interactions energy: -174.528 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.009 local terms energy: -84.619765 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -24.877 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -255.454114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.454114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.454114 (E_RNA) where: Base-Base interactions energy: -177.860 where: short stacking energy: -69.714 Base-Backbone interact. energy: -0.379 local terms energy: -77.214663 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -20.272 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: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -257.854560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.854560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.854560 (E_RNA) where: Base-Base interactions energy: -179.953 where: short stacking energy: -75.621 Base-Backbone interact. energy: -0.100 local terms energy: -77.801727 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -23.658 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -252.969203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.969203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.969203 (E_RNA) where: Base-Base interactions energy: -166.916 where: short stacking energy: -74.164 Base-Backbone interact. energy: -0.116 local terms energy: -85.937479 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -23.316 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -92.723946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.723946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.723946 (E_RNA) where: Base-Base interactions energy: -31.835 where: short stacking energy: -28.299 Base-Backbone interact. energy: -0.683 local terms energy: -60.205516 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -8.266 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -168.110089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.110089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.110089 (E_RNA) where: Base-Base interactions energy: -105.306 where: short stacking energy: -46.968 Base-Backbone interact. energy: -0.017 local terms energy: -62.787271 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -11.748 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: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -81.868056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.868056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.868056 (E_RNA) where: Base-Base interactions energy: -33.955 where: short stacking energy: -21.466 Base-Backbone interact. energy: -0.214 local terms energy: -47.699108 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -10.401 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -1.380 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -280.503448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.503448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503448 (E_RNA) where: Base-Base interactions energy: -192.248 where: short stacking energy: -74.505 Base-Backbone interact. energy: 0.402 local terms energy: -88.657680 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -23.300 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: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -272.448326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.448326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.448326 (E_RNA) where: Base-Base interactions energy: -184.076 where: short stacking energy: -74.516 Base-Backbone interact. energy: -0.003 local terms energy: -88.368964 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -22.446 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: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -263.075755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.075755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.075755 (E_RNA) where: Base-Base interactions energy: -180.844 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.154 local terms energy: -82.077726 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -22.398 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: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -263.322495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.322495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.322495 (E_RNA) where: Base-Base interactions energy: -177.823 where: short stacking energy: -69.779 Base-Backbone interact. energy: -0.305 local terms energy: -85.194248 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -13.265 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -253.796235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.796235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.796235 (E_RNA) where: Base-Base interactions energy: -172.622 where: short stacking energy: -71.276 Base-Backbone interact. energy: -0.179 local terms energy: -80.994650 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -21.623 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: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -248.323037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.323037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.323037 (E_RNA) where: Base-Base interactions energy: -168.678 where: short stacking energy: -71.176 Base-Backbone interact. energy: -0.692 local terms energy: -78.952768 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -8.286 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -22.629 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -249.526854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.526854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.526854 (E_RNA) where: Base-Base interactions energy: -173.044 where: short stacking energy: -74.824 Base-Backbone interact. energy: 0.147 local terms energy: -76.629420 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -21.769 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: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -86.296477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.296477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.296477 (E_RNA) where: Base-Base interactions energy: -41.313 where: short stacking energy: -22.475 Base-Backbone interact. energy: -0.281 local terms energy: -44.702794 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: 2.727 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: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -188.013830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.013830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.013830 (E_RNA) where: Base-Base interactions energy: -123.001 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.588 local terms energy: -64.425544 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -11.887 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: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -94.224349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.224349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.224349 (E_RNA) where: Base-Base interactions energy: -38.581 where: short stacking energy: -28.058 Base-Backbone interact. energy: -0.013 local terms energy: -55.629936 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -1.686 tors. eta vs tors. theta energy: -8.989 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -278.437513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.437513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.437513 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -77.398 Base-Backbone interact. energy: -0.008 local terms energy: -81.031946 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -24.624 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: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -275.967891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.967891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.967891 (E_RNA) where: Base-Base interactions energy: -185.776 where: short stacking energy: -72.378 Base-Backbone interact. energy: -0.399 local terms energy: -89.792611 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -23.983 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: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -285.523324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.523324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.523324 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -79.735 Base-Backbone interact. energy: 0.009 local terms energy: -90.420084 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -25.640 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: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -259.590582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.590582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.590582 (E_RNA) where: Base-Base interactions energy: -175.252 where: short stacking energy: -75.481 Base-Backbone interact. energy: -0.001 local terms energy: -84.338004 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -24.165 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -260.291214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.291214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.291214 (E_RNA) where: Base-Base interactions energy: -180.799 where: short stacking energy: -75.166 Base-Backbone interact. energy: -0.011 local terms energy: -79.480876 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -11.171 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -257.423229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.423229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.423229 (E_RNA) where: Base-Base interactions energy: -176.759 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.278 local terms energy: -80.386949 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -14.001 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: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -247.034893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.034893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.034893 (E_RNA) where: Base-Base interactions energy: -163.811 where: short stacking energy: -65.246 Base-Backbone interact. energy: -0.565 local terms energy: -82.658543 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -23.324 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -195.275097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.275097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.275097 (E_RNA) where: Base-Base interactions energy: -126.276 where: short stacking energy: -53.996 Base-Backbone interact. energy: 1.346 local terms energy: -70.345351 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -8.401 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: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -80.438885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.438885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.438885 (E_RNA) where: Base-Base interactions energy: -32.503 where: short stacking energy: -32.002 Base-Backbone interact. energy: 0.602 local terms energy: -48.537375 where: bonds (distance) C4'-P energy: -3.240 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -3.728 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -87.427980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.427980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.427980 (E_RNA) where: Base-Base interactions energy: -32.475 where: short stacking energy: -28.323 Base-Backbone interact. energy: -0.141 local terms energy: -54.811980 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -6.463 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: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -285.733766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.733766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.733766 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -76.440 Base-Backbone interact. energy: -0.783 local terms energy: -92.626744 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -24.525 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -273.065810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.065810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.065810 (E_RNA) where: Base-Base interactions energy: -186.122 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.006 local terms energy: -86.937566 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -25.176 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: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -263.236009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.236009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.236009 (E_RNA) where: Base-Base interactions energy: -178.248 where: short stacking energy: -73.516 Base-Backbone interact. energy: -0.174 local terms energy: -84.814522 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -15.222 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: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -255.020583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.020583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.020583 (E_RNA) where: Base-Base interactions energy: -172.252 where: short stacking energy: -73.469 Base-Backbone interact. energy: -0.990 local terms energy: -81.778406 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -24.481 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: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -263.111085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.111085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.111085 (E_RNA) where: Base-Base interactions energy: -181.092 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.170 local terms energy: -81.849088 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -26.401 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: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -237.236463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.236463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.236463 (E_RNA) where: Base-Base interactions energy: -161.409 where: short stacking energy: -60.665 Base-Backbone interact. energy: 1.810 local terms energy: -77.637335 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -5.820 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -239.395731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.395731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.395731 (E_RNA) where: Base-Base interactions energy: -154.648 where: short stacking energy: -66.845 Base-Backbone interact. energy: -0.004 local terms energy: -84.744065 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -20.252 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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -177.483959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.483959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.483959 (E_RNA) where: Base-Base interactions energy: -108.758 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.062 local terms energy: -68.663927 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -17.641 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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -87.341988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.341988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.341988 (E_RNA) where: Base-Base interactions energy: -33.563 where: short stacking energy: -32.820 Base-Backbone interact. energy: -1.209 local terms energy: -52.569496 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -5.560 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -92.230431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.230431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.230431 (E_RNA) where: Base-Base interactions energy: -43.716 where: short stacking energy: -23.108 Base-Backbone interact. energy: 0.293 local terms energy: -48.807389 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -6.424 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -285.790756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.790756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.790756 (E_RNA) where: Base-Base interactions energy: -197.333 where: short stacking energy: -80.251 Base-Backbone interact. energy: -0.002 local terms energy: -88.456025 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -25.106 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -279.556893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.556893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.556893 (E_RNA) where: Base-Base interactions energy: -195.956 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.003 local terms energy: -83.598084 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -21.172 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: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -269.462318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.462318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.462318 (E_RNA) where: Base-Base interactions energy: -187.057 where: short stacking energy: -80.616 Base-Backbone interact. energy: -0.003 local terms energy: -82.402570 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -24.046 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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -265.878162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.878162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.878162 (E_RNA) where: Base-Base interactions energy: -184.100 where: short stacking energy: -74.466 Base-Backbone interact. energy: 0.538 local terms energy: -82.316525 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -23.052 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -248.989864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.989864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.989864 (E_RNA) where: Base-Base interactions energy: -167.071 where: short stacking energy: -63.009 Base-Backbone interact. energy: 0.013 local terms energy: -81.931821 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -19.899 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -253.492521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.492521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.492521 (E_RNA) where: Base-Base interactions energy: -165.527 where: short stacking energy: -68.412 Base-Backbone interact. energy: 0.076 local terms energy: -88.042036 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -25.267 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -240.952292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.952292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.952292 (E_RNA) where: Base-Base interactions energy: -167.438 where: short stacking energy: -73.577 Base-Backbone interact. energy: -0.026 local terms energy: -73.488915 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -18.965 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -171.443293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.443293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.443293 (E_RNA) where: Base-Base interactions energy: -101.776 where: short stacking energy: -46.957 Base-Backbone interact. energy: -0.198 local terms energy: -69.468882 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -10.738 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: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -89.626197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.626197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.626197 (E_RNA) where: Base-Base interactions energy: -35.234 where: short stacking energy: -35.234 Base-Backbone interact. energy: -0.217 local terms energy: -54.175028 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -7.813 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: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -79.438697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.438697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.438697 (E_RNA) where: Base-Base interactions energy: -31.389 where: short stacking energy: -22.440 Base-Backbone interact. energy: 0.117 local terms energy: -48.166814 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -3.470 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: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -284.389811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.389811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.389811 (E_RNA) where: Base-Base interactions energy: -191.170 where: short stacking energy: -82.230 Base-Backbone interact. energy: -0.872 local terms energy: -92.347052 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -26.564 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -277.025107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.025107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.025107 (E_RNA) where: Base-Base interactions energy: -189.804 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.014 local terms energy: -87.207026 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -21.847 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -271.228581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.228581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.228581 (E_RNA) where: Base-Base interactions energy: -187.601 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.027 local terms energy: -83.600373 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -20.255 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: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -265.892145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.892145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.892145 (E_RNA) where: Base-Base interactions energy: -183.005 where: short stacking energy: -66.825 Base-Backbone interact. energy: -0.035 local terms energy: -82.852090 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -15.466 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: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -249.541942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.541942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.541942 (E_RNA) where: Base-Base interactions energy: -166.948 where: short stacking energy: -66.382 Base-Backbone interact. energy: -0.124 local terms energy: -82.469941 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -22.423 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -237.721901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.721901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.721901 (E_RNA) where: Base-Base interactions energy: -167.470 where: short stacking energy: -61.159 Base-Backbone interact. energy: -0.208 local terms energy: -70.044396 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -18.388 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -252.166902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.166902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.166902 (E_RNA) where: Base-Base interactions energy: -171.250 where: short stacking energy: -69.441 Base-Backbone interact. energy: -0.522 local terms energy: -80.394388 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -21.147 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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -185.973055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.973055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.973055 (E_RNA) where: Base-Base interactions energy: -121.275 where: short stacking energy: -48.728 Base-Backbone interact. energy: 0.487 local terms energy: -65.185355 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -9.524 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -79.245537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.245537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.245537 (E_RNA) where: Base-Base interactions energy: -32.088 where: short stacking energy: -28.245 Base-Backbone interact. energy: -0.059 local terms energy: -47.098209 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: 1.666 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -76.022690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.022690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.022690 (E_RNA) where: Base-Base interactions energy: -19.144 where: short stacking energy: -18.904 Base-Backbone interact. energy: -0.292 local terms energy: -56.586839 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: 3.380 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: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -282.712708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.712708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.712708 (E_RNA) where: Base-Base interactions energy: -196.557 where: short stacking energy: -84.310 Base-Backbone interact. energy: -0.002 local terms energy: -86.153348 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -26.783 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -280.926874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.926874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.926874 (E_RNA) where: Base-Base interactions energy: -189.691 where: short stacking energy: -79.080 Base-Backbone interact. energy: -0.089 local terms energy: -91.146102 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -24.634 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -270.273553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.273553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.273553 (E_RNA) where: Base-Base interactions energy: -186.906 where: short stacking energy: -74.654 Base-Backbone interact. energy: 0.239 local terms energy: -83.606563 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -24.286 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: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -267.341485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.341485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.341485 (E_RNA) where: Base-Base interactions energy: -189.533 where: short stacking energy: -71.285 Base-Backbone interact. energy: -0.047 local terms energy: -77.761101 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -22.114 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -266.403057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.403057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.403057 (E_RNA) where: Base-Base interactions energy: -181.253 where: short stacking energy: -71.779 Base-Backbone interact. energy: -0.006 local terms energy: -85.143379 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -24.952 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: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -264.804684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.804684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.804684 (E_RNA) where: Base-Base interactions energy: -191.629 where: short stacking energy: -77.874 Base-Backbone interact. energy: -0.101 local terms energy: -73.074336 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -3.064 tors. eta vs tors. theta energy: -24.900 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: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -240.325959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.325959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.325959 (E_RNA) where: Base-Base interactions energy: -159.362 where: short stacking energy: -63.155 Base-Backbone interact. energy: -0.029 local terms energy: -80.935391 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -12.032 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -224.602477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.602477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.602477 (E_RNA) where: Base-Base interactions energy: -153.745 where: short stacking energy: -65.516 Base-Backbone interact. energy: -0.001 local terms energy: -70.856539 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -16.541 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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -94.225012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.225012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.225012 (E_RNA) where: Base-Base interactions energy: -35.480 where: short stacking energy: -29.675 Base-Backbone interact. energy: -0.058 local terms energy: -58.687199 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -2.688 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -85.340998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.340998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.340998 (E_RNA) where: Base-Base interactions energy: -34.245 where: short stacking energy: -34.245 Base-Backbone interact. energy: -0.049 local terms energy: -51.046587 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -1.199 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: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -281.407196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.407196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.407196 (E_RNA) where: Base-Base interactions energy: -198.653 where: short stacking energy: -84.298 Base-Backbone interact. energy: -0.016 local terms energy: -82.738303 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -23.970 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: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -276.662551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.662551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.662551 (E_RNA) where: Base-Base interactions energy: -192.706 where: short stacking energy: -80.362 Base-Backbone interact. energy: -0.866 local terms energy: -83.090997 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -11.007 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: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -262.148397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.148397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.148397 (E_RNA) where: Base-Base interactions energy: -174.941 where: short stacking energy: -70.810 Base-Backbone interact. energy: -0.079 local terms energy: -87.128468 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -21.328 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: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -268.744690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.744690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.744690 (E_RNA) where: Base-Base interactions energy: -186.784 where: short stacking energy: -77.861 Base-Backbone interact. energy: -0.041 local terms energy: -81.920231 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -7.493 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -262.636171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.636171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.636171 (E_RNA) where: Base-Base interactions energy: -176.960 where: short stacking energy: -72.028 Base-Backbone interact. energy: -0.527 local terms energy: -85.149749 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -22.240 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: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -249.250285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.250285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.250285 (E_RNA) where: Base-Base interactions energy: -169.633 where: short stacking energy: -69.322 Base-Backbone interact. energy: 0.904 local terms energy: -80.521401 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -18.333 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: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -249.787937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.787937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.787937 (E_RNA) where: Base-Base interactions energy: -176.737 where: short stacking energy: -67.934 Base-Backbone interact. energy: -0.066 local terms energy: -72.985453 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -20.214 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -234.973151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.973151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.973151 (E_RNA) where: Base-Base interactions energy: -159.132 where: short stacking energy: -64.950 Base-Backbone interact. energy: -0.005 local terms energy: -75.836027 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -19.855 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -83.170975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.170975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.170975 (E_RNA) where: Base-Base interactions energy: -34.099 where: short stacking energy: -28.727 Base-Backbone interact. energy: -0.252 local terms energy: -48.820724 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -85.141829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.141829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.141829 (E_RNA) where: Base-Base interactions energy: -46.028 where: short stacking energy: -32.594 Base-Backbone interact. energy: -0.271 local terms energy: -38.843428 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: 1.999 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -287.082078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.082078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.082078 (E_RNA) where: Base-Base interactions energy: -194.647 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.002 local terms energy: -92.433430 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -24.677 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: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -275.770964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.770964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.770964 (E_RNA) where: Base-Base interactions energy: -184.929 where: short stacking energy: -80.347 Base-Backbone interact. energy: -1.067 local terms energy: -89.774717 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -13.928 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: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -270.449063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.449063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.449063 (E_RNA) where: Base-Base interactions energy: -192.525 where: short stacking energy: -77.683 Base-Backbone interact. energy: -0.009 local terms energy: -77.915556 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -10.386 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -275.462449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.462449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.462449 (E_RNA) where: Base-Base interactions energy: -193.606 where: short stacking energy: -77.211 Base-Backbone interact. energy: -0.101 local terms energy: -81.754760 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -23.460 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: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -268.024536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.024536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.024536 (E_RNA) where: Base-Base interactions energy: -183.458 where: short stacking energy: -75.440 Base-Backbone interact. energy: 0.797 local terms energy: -85.363472 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -24.838 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: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -246.272333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.272333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.272333 (E_RNA) where: Base-Base interactions energy: -165.457 where: short stacking energy: -68.406 Base-Backbone interact. energy: -0.004 local terms energy: -80.812043 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -21.935 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: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -235.271194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.271194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.271194 (E_RNA) where: Base-Base interactions energy: -171.176 where: short stacking energy: -72.166 Base-Backbone interact. energy: -0.105 local terms energy: -63.990267 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -7.869 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -223.293342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.293342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.293342 (E_RNA) where: Base-Base interactions energy: -149.966 where: short stacking energy: -55.859 Base-Backbone interact. energy: -0.079 local terms energy: -73.247795 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -14.890 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: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -83.379585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.379585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.379585 (E_RNA) where: Base-Base interactions energy: -22.216 where: short stacking energy: -22.216 Base-Backbone interact. energy: -0.261 local terms energy: -60.902580 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -3.512 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -80.598254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.598254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.598254 (E_RNA) where: Base-Base interactions energy: -30.210 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.196 local terms energy: -50.192208 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -0.569 tors. eta vs tors. theta energy: -7.718 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -285.320454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.320454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.320454 (E_RNA) where: Base-Base interactions energy: -203.051 where: short stacking energy: -86.412 Base-Backbone interact. energy: 0.302 local terms energy: -82.572251 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -23.709 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: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -283.987736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.987736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.987736 (E_RNA) where: Base-Base interactions energy: -195.283 where: short stacking energy: -81.041 Base-Backbone interact. energy: -0.166 local terms energy: -88.539028 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -25.074 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -278.384027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.384027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.384027 (E_RNA) where: Base-Base interactions energy: -193.817 where: short stacking energy: -80.203 Base-Backbone interact. energy: -0.091 local terms energy: -84.476592 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -23.122 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -269.594113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.594113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.594113 (E_RNA) where: Base-Base interactions energy: -189.493 where: short stacking energy: -80.754 Base-Backbone interact. energy: -0.011 local terms energy: -80.089136 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -22.698 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -247.925270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.925270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.925270 (E_RNA) where: Base-Base interactions energy: -169.413 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.104 local terms energy: -78.408297 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -14.416 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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -235.606008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.606008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.606008 (E_RNA) where: Base-Base interactions energy: -161.109 where: short stacking energy: -66.498 Base-Backbone interact. energy: -0.105 local terms energy: -74.392369 where: bonds (distance) C4'-P energy: -9.152 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -17.266 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: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -235.883172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.883172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.883172 (E_RNA) where: Base-Base interactions energy: -162.169 where: short stacking energy: -63.086 Base-Backbone interact. energy: -0.152 local terms energy: -73.562221 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -13.140 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: 376 Temperature: 1.250000 Total energy: -235.707579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.707579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.707579 (E_RNA) where: Base-Base interactions energy: -175.969 where: short stacking energy: -71.826 Base-Backbone interact. energy: -0.038 local terms energy: -59.700511 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -3.624 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: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -86.014685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.014685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.014685 (E_RNA) where: Base-Base interactions energy: -28.863 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.269 local terms energy: -56.882707 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -0.778 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -87.604292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.604292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.604292 (E_RNA) where: Base-Base interactions energy: -35.792 where: short stacking energy: -25.876 Base-Backbone interact. energy: -0.044 local terms energy: -51.767781 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -4.697 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -278.308603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.308603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.308603 (E_RNA) where: Base-Base interactions energy: -190.359 where: short stacking energy: -83.994 Base-Backbone interact. energy: -0.486 local terms energy: -87.463366 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -19.805 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -275.429186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.429186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.429186 (E_RNA) where: Base-Base interactions energy: -193.231 where: short stacking energy: -75.906 Base-Backbone interact. energy: -0.053 local terms energy: -82.145796 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -23.218 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: 377 Temperature: 1.000000 Total energy: -276.331884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.331884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.331884 (E_RNA) where: Base-Base interactions energy: -190.274 where: short stacking energy: -76.773 Base-Backbone interact. energy: -0.475 local terms energy: -85.582194 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -24.141 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -252.974527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.974527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.974527 (E_RNA) where: Base-Base interactions energy: -179.554 where: short stacking energy: -67.320 Base-Backbone interact. energy: -1.086 local terms energy: -72.333942 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -14.335 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: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -257.018322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.018322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.018322 (E_RNA) where: Base-Base interactions energy: -165.656 where: short stacking energy: -62.045 Base-Backbone interact. energy: -0.010 local terms energy: -91.351766 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -14.799 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -233.597054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.597054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.597054 (E_RNA) where: Base-Base interactions energy: -149.022 where: short stacking energy: -59.217 Base-Backbone interact. energy: -0.101 local terms energy: -84.474557 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -18.863 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: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -224.701039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.701039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.701039 (E_RNA) where: Base-Base interactions energy: -158.485 where: short stacking energy: -57.025 Base-Backbone interact. energy: 1.334 local terms energy: -67.550589 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -14.109 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -229.269688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.269688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.269688 (E_RNA) where: Base-Base interactions energy: -162.307 where: short stacking energy: -61.928 Base-Backbone interact. energy: -0.296 local terms energy: -66.667225 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -15.193 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: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -88.646425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.646425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.646425 (E_RNA) where: Base-Base interactions energy: -25.010 where: short stacking energy: -24.902 Base-Backbone interact. energy: -0.031 local terms energy: -63.605651 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -6.841 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -84.332204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.332204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.332204 (E_RNA) where: Base-Base interactions energy: -36.000 where: short stacking energy: -35.961 Base-Backbone interact. energy: -0.092 local terms energy: -48.239952 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -6.160 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -283.731457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.731457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.731457 (E_RNA) where: Base-Base interactions energy: -196.360 where: short stacking energy: -81.198 Base-Backbone interact. energy: 0.460 local terms energy: -87.830911 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -24.760 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: 378 Temperature: 0.950000 Total energy: -275.867421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.867421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.867421 (E_RNA) where: Base-Base interactions energy: -186.691 where: short stacking energy: -73.439 Base-Backbone interact. energy: -0.236 local terms energy: -88.941022 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -23.235 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: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -251.101799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.101799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.101799 (E_RNA) where: Base-Base interactions energy: -168.802 where: short stacking energy: -72.184 Base-Backbone interact. energy: -0.098 local terms energy: -82.201306 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -9.518 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -269.208759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.208759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.208759 (E_RNA) where: Base-Base interactions energy: -186.088 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.608 local terms energy: -82.512338 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -25.024 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -256.672954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.672954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.672954 (E_RNA) where: Base-Base interactions energy: -171.940 where: short stacking energy: -75.590 Base-Backbone interact. energy: -0.011 local terms energy: -84.721810 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -22.998 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -246.050673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.050673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.050673 (E_RNA) where: Base-Base interactions energy: -163.027 where: short stacking energy: -67.801 Base-Backbone interact. energy: -0.321 local terms energy: -82.702836 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -20.912 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -239.403162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.403162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.403162 (E_RNA) where: Base-Base interactions energy: -167.996 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.006 local terms energy: -71.400876 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -237.180894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.180894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.180894 (E_RNA) where: Base-Base interactions energy: -157.137 where: short stacking energy: -72.107 Base-Backbone interact. energy: -0.175 local terms energy: -79.868947 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -18.750 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -92.664431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.664431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.664431 (E_RNA) where: Base-Base interactions energy: -36.438 where: short stacking energy: -36.438 Base-Backbone interact. energy: -0.201 local terms energy: -56.024683 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -8.072 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: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -86.882032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.882032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.882032 (E_RNA) where: Base-Base interactions energy: -37.241 where: short stacking energy: -36.757 Base-Backbone interact. energy: -0.052 local terms energy: -49.589538 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -279.006473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.006473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.006473 (E_RNA) where: Base-Base interactions energy: -194.982 where: short stacking energy: -85.006 Base-Backbone interact. energy: -0.123 local terms energy: -83.901663 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -278.105927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.105927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.105927 (E_RNA) where: Base-Base interactions energy: -189.469 where: short stacking energy: -73.036 Base-Backbone interact. energy: -0.077 local terms energy: -88.560464 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -23.272 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -274.706910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.706910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706910 (E_RNA) where: Base-Base interactions energy: -184.060 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.011 local terms energy: -90.635329 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -23.886 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -257.906725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.906725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.906725 (E_RNA) where: Base-Base interactions energy: -179.897 where: short stacking energy: -69.966 Base-Backbone interact. energy: -0.191 local terms energy: -77.819258 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -14.379 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: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -252.891223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.891223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.891223 (E_RNA) where: Base-Base interactions energy: -173.127 where: short stacking energy: -77.463 Base-Backbone interact. energy: -0.357 local terms energy: -79.406789 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -24.288 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -243.844526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.844526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.844526 (E_RNA) where: Base-Base interactions energy: -158.297 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.070 local terms energy: -85.477711 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -24.222 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -245.448595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.448595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.448595 (E_RNA) where: Base-Base interactions energy: -161.067 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.473 local terms energy: -83.908401 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -8.107 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -237.128724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.128724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.128724 (E_RNA) where: Base-Base interactions energy: -165.728 where: short stacking energy: -71.974 Base-Backbone interact. energy: -0.168 local terms energy: -71.232875 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -17.721 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: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -87.543917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.543917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.543917 (E_RNA) where: Base-Base interactions energy: -42.690 where: short stacking energy: -28.749 Base-Backbone interact. energy: -0.819 local terms energy: -44.034680 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: 0.177 tors. eta vs tors. theta energy: 2.407 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -82.682810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.682810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.682810 (E_RNA) where: Base-Base interactions energy: -28.447 where: short stacking energy: -28.383 Base-Backbone interact. energy: -0.357 local terms energy: -53.878832 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -8.490 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: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -279.286378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.286378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.286378 (E_RNA) where: Base-Base interactions energy: -187.907 where: short stacking energy: -80.767 Base-Backbone interact. energy: -0.168 local terms energy: -91.211678 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -23.510 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: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -268.673605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.673605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.673605 (E_RNA) where: Base-Base interactions energy: -183.070 where: short stacking energy: -65.044 Base-Backbone interact. energy: -0.117 local terms energy: -85.487039 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -10.381 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -277.028275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.028275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.028275 (E_RNA) where: Base-Base interactions energy: -188.738 where: short stacking energy: -72.432 Base-Backbone interact. energy: -0.266 local terms energy: -88.024466 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -19.127 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: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -256.335876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.335876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.335876 (E_RNA) where: Base-Base interactions energy: -179.349 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.173 local terms energy: -76.813518 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -8.848 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -19.664 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -241.750676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.750676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.750676 (E_RNA) where: Base-Base interactions energy: -162.837 where: short stacking energy: -68.307 Base-Backbone interact. energy: -0.014 local terms energy: -78.899319 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -15.646 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -255.493653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.493653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.493653 (E_RNA) where: Base-Base interactions energy: -178.054 where: short stacking energy: -76.993 Base-Backbone interact. energy: -0.002 local terms energy: -77.437224 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -11.931 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: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -242.943885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.943885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.943885 (E_RNA) where: Base-Base interactions energy: -160.950 where: short stacking energy: -67.305 Base-Backbone interact. energy: -0.083 local terms energy: -81.911152 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -20.761 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -200.406173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.406173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.406173 (E_RNA) where: Base-Base interactions energy: -135.345 where: short stacking energy: -60.348 Base-Backbone interact. energy: -1.440 local terms energy: -63.621781 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -14.776 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: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -81.794671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.794671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.794671 (E_RNA) where: Base-Base interactions energy: -23.158 where: short stacking energy: -18.675 Base-Backbone interact. energy: -0.147 local terms energy: -58.489505 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -8.701 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -88.275013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.275013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.275013 (E_RNA) where: Base-Base interactions energy: -36.615 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.584 local terms energy: -51.076085 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -7.354 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -290.689260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.689260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.689260 (E_RNA) where: Base-Base interactions energy: -198.825 where: short stacking energy: -81.923 Base-Backbone interact. energy: -0.002 local terms energy: -91.862060 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -25.828 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -276.352643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.352643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.352643 (E_RNA) where: Base-Base interactions energy: -186.304 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.077 local terms energy: -89.971792 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -26.854 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: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -252.893269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.893269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.893269 (E_RNA) where: Base-Base interactions energy: -180.564 where: short stacking energy: -62.062 Base-Backbone interact. energy: 1.191 local terms energy: -73.520249 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -18.686 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: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -273.218534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.218534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.218534 (E_RNA) where: Base-Base interactions energy: -184.398 where: short stacking energy: -77.126 Base-Backbone interact. energy: -0.366 local terms energy: -88.454684 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -23.349 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: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -258.625196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.625196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.625196 (E_RNA) where: Base-Base interactions energy: -178.167 where: short stacking energy: -78.784 Base-Backbone interact. energy: -0.078 local terms energy: -80.379389 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -21.858 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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -242.772204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.772204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.772204 (E_RNA) where: Base-Base interactions energy: -170.013 where: short stacking energy: -67.077 Base-Backbone interact. energy: -0.084 local terms energy: -72.674945 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -6.314 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -259.865477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.865477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.865477 (E_RNA) where: Base-Base interactions energy: -177.632 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.002 local terms energy: -82.231647 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -23.701 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -230.576836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.576836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.576836 (E_RNA) where: Base-Base interactions energy: -163.735 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.495 local terms energy: -66.346128 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -19.311 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -121.823290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.823290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.823290 (E_RNA) where: Base-Base interactions energy: -71.998 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.112 local terms energy: -49.713506 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -9.193 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -8.386 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -82.170823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.170823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.170823 (E_RNA) where: Base-Base interactions energy: -30.239 where: short stacking energy: -27.794 Base-Backbone interact. energy: -0.047 local terms energy: -51.884794 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -5.879 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -281.339224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.339224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.339224 (E_RNA) where: Base-Base interactions energy: -194.575 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.190 local terms energy: -86.574592 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -24.320 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: 382 Temperature: 0.950000 Total energy: -276.504624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.504624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.504624 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -71.923 Base-Backbone interact. energy: -0.452 local terms energy: -83.239314 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -9.033 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: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -267.319940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.319940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.319940 (E_RNA) where: Base-Base interactions energy: -180.950 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.001 local terms energy: -86.369423 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -24.397 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -241.536993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.536993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.536993 (E_RNA) where: Base-Base interactions energy: -163.574 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.118 local terms energy: -77.845051 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -15.934 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -258.699237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.699237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699237 (E_RNA) where: Base-Base interactions energy: -174.368 where: short stacking energy: -71.901 Base-Backbone interact. energy: 0.273 local terms energy: -84.604837 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -12.682 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -257.743842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.743842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.743842 (E_RNA) where: Base-Base interactions energy: -176.134 where: short stacking energy: -73.906 Base-Backbone interact. energy: -0.489 local terms energy: -81.121314 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -22.787 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -251.597910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.597910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.597910 (E_RNA) where: Base-Base interactions energy: -176.339 where: short stacking energy: -76.254 Base-Backbone interact. energy: -0.070 local terms energy: -75.188583 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -23.462 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -245.560418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.560418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.560418 (E_RNA) where: Base-Base interactions energy: -162.576 where: short stacking energy: -64.132 Base-Backbone interact. energy: -0.609 local terms energy: -82.375553 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -19.136 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -90.697211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.697211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.697211 (E_RNA) where: Base-Base interactions energy: -34.883 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.208 local terms energy: -55.605416 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -0.488 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -81.711674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.711674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.711674 (E_RNA) where: Base-Base interactions energy: -34.319 where: short stacking energy: -28.970 Base-Backbone interact. energy: -0.339 local terms energy: -47.054305 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -4.203 tors. eta vs tors. theta energy: 1.243 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -277.315981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.315981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.315981 (E_RNA) where: Base-Base interactions energy: -186.329 where: short stacking energy: -75.909 Base-Backbone interact. energy: -0.012 local terms energy: -90.974686 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -25.467 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -267.444944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.444944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.444944 (E_RNA) where: Base-Base interactions energy: -192.158 where: short stacking energy: -82.486 Base-Backbone interact. energy: -0.097 local terms energy: -75.190914 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -23.258 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: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -272.548780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.548780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.548780 (E_RNA) where: Base-Base interactions energy: -195.033 where: short stacking energy: -78.149 Base-Backbone interact. energy: -0.006 local terms energy: -77.509532 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -11.725 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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -258.043281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.043281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.043281 (E_RNA) where: Base-Base interactions energy: -181.427 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.052 local terms energy: -76.564721 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -20.001 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -262.974817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.974817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.974817 (E_RNA) where: Base-Base interactions energy: -189.807 where: short stacking energy: -77.667 Base-Backbone interact. energy: 1.351 local terms energy: -74.519054 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -20.021 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -243.661025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.661025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.661025 (E_RNA) where: Base-Base interactions energy: -164.419 where: short stacking energy: -69.872 Base-Backbone interact. energy: -1.255 local terms energy: -77.987177 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -12.231 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: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -230.074334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.074334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.074334 (E_RNA) where: Base-Base interactions energy: -153.337 where: short stacking energy: -61.588 Base-Backbone interact. energy: -0.122 local terms energy: -76.614767 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -16.625 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -230.223902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.223902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.223902 (E_RNA) where: Base-Base interactions energy: -156.055 where: short stacking energy: -62.911 Base-Backbone interact. energy: -0.351 local terms energy: -73.818564 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -16.885 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -86.888725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.888725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.888725 (E_RNA) where: Base-Base interactions energy: -31.239 where: short stacking energy: -31.239 Base-Backbone interact. energy: -0.198 local terms energy: -55.451546 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -9.579 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -86.179983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.179983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.179983 (E_RNA) where: Base-Base interactions energy: -33.591 where: short stacking energy: -26.878 Base-Backbone interact. energy: -0.238 local terms energy: -52.351554 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -7.313 flat angles P-C4'-P energy: -14.505 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: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -285.311861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.311861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.311861 (E_RNA) where: Base-Base interactions energy: -189.747 where: short stacking energy: -80.126 Base-Backbone interact. energy: -0.000 local terms energy: -95.564430 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -27.229 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: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -275.092458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.092458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.092458 (E_RNA) where: Base-Base interactions energy: -188.290 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.586 local terms energy: -86.216935 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -22.503 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: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -278.301523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.301523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.301523 (E_RNA) where: Base-Base interactions energy: -183.681 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.204 local terms energy: -94.415903 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -23.174 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: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -265.961067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.961067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.961067 (E_RNA) where: Base-Base interactions energy: -188.077 where: short stacking energy: -76.336 Base-Backbone interact. energy: -0.423 local terms energy: -77.461153 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -14.315 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: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -260.899492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.899492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.899492 (E_RNA) where: Base-Base interactions energy: -183.301 where: short stacking energy: -74.189 Base-Backbone interact. energy: -0.061 local terms energy: -77.537544 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -20.556 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -230.732567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.732567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.732567 (E_RNA) where: Base-Base interactions energy: -156.512 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.366 local terms energy: -73.853745 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -15.648 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: 384 Temperature: 1.200000 Total energy: -230.119392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.119392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.119392 (E_RNA) where: Base-Base interactions energy: -158.157 where: short stacking energy: -69.672 Base-Backbone interact. energy: -0.200 local terms energy: -71.762133 where: bonds (distance) C4'-P energy: -9.577 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -16.610 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -242.328929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.328929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.328929 (E_RNA) where: Base-Base interactions energy: -171.753 where: short stacking energy: -64.949 Base-Backbone interact. energy: -0.014 local terms energy: -70.562482 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -9.562 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -93.610885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.610885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.610885 (E_RNA) where: Base-Base interactions energy: -41.048 where: short stacking energy: -29.806 Base-Backbone interact. energy: -0.358 local terms energy: -52.204377 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -0.193 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -85.200847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.200847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.200847 (E_RNA) where: Base-Base interactions energy: -30.448 where: short stacking energy: -30.178 Base-Backbone interact. energy: -0.144 local terms energy: -54.609593 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -7.065 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: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -281.438561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.438561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.438561 (E_RNA) where: Base-Base interactions energy: -191.970 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.000 local terms energy: -89.468190 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -26.193 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -277.614868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.614868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.614868 (E_RNA) where: Base-Base interactions energy: -188.677 where: short stacking energy: -76.764 Base-Backbone interact. energy: -0.000 local terms energy: -88.937252 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -7.860 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: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -270.599552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.599552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.599552 (E_RNA) where: Base-Base interactions energy: -190.369 where: short stacking energy: -76.206 Base-Backbone interact. energy: -0.002 local terms energy: -80.228414 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -24.188 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -269.801176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.801176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.801176 (E_RNA) where: Base-Base interactions energy: -191.174 where: short stacking energy: -84.597 Base-Backbone interact. energy: -0.712 local terms energy: -77.914393 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -25.104 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -252.648360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.648360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.648360 (E_RNA) where: Base-Base interactions energy: -165.968 where: short stacking energy: -70.688 Base-Backbone interact. energy: 0.029 local terms energy: -86.709418 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -21.970 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -252.376006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.376006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.376006 (E_RNA) where: Base-Base interactions energy: -172.340 where: short stacking energy: -71.402 Base-Backbone interact. energy: 0.919 local terms energy: -80.955165 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -23.330 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: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -238.164625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.164625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.164625 (E_RNA) where: Base-Base interactions energy: -157.509 where: short stacking energy: -64.035 Base-Backbone interact. energy: -0.730 local terms energy: -79.925870 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -15.930 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -92.618157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.618157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.618157 (E_RNA) where: Base-Base interactions energy: -33.647 where: short stacking energy: -17.914 Base-Backbone interact. energy: -0.315 local terms energy: -58.656918 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -9.662 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -4.035 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: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -195.064502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.064502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.064502 (E_RNA) where: Base-Base interactions energy: -133.465 where: short stacking energy: -52.155 Base-Backbone interact. energy: -0.069 local terms energy: -61.529660 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -13.764 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: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -80.960322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.960322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.960322 (E_RNA) where: Base-Base interactions energy: -36.913 where: short stacking energy: -22.386 Base-Backbone interact. energy: -0.151 local terms energy: -43.896896 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -8.013 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -283.583439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.583439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.583439 (E_RNA) where: Base-Base interactions energy: -190.227 where: short stacking energy: -82.517 Base-Backbone interact. energy: -0.413 local terms energy: -92.943094 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -15.101 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -279.902656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.902656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.902656 (E_RNA) where: Base-Base interactions energy: -193.678 where: short stacking energy: -83.105 Base-Backbone interact. energy: -0.090 local terms energy: -86.135306 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -8.371 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: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -264.944564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.944564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.944564 (E_RNA) where: Base-Base interactions energy: -185.909 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.130 local terms energy: -78.905126 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -20.658 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: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -267.450319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.450319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.450319 (E_RNA) where: Base-Base interactions energy: -183.946 where: short stacking energy: -81.214 Base-Backbone interact. energy: -0.101 local terms energy: -83.402962 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -10.139 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: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -266.418415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.418415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.418415 (E_RNA) where: Base-Base interactions energy: -187.089 where: short stacking energy: -79.704 Base-Backbone interact. energy: -0.000 local terms energy: -79.329389 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -22.645 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: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -235.802180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.802180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.802180 (E_RNA) where: Base-Base interactions energy: -162.425 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.021 local terms energy: -73.356393 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -16.817 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -241.275820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.275820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.275820 (E_RNA) where: Base-Base interactions energy: -164.218 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.081 local terms energy: -76.977012 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -21.751 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: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -94.490071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.490071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.490071 (E_RNA) where: Base-Base interactions energy: -40.757 where: short stacking energy: -28.281 Base-Backbone interact. energy: -0.500 local terms energy: -53.232372 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -1.143 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: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -217.720477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.720477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.720477 (E_RNA) where: Base-Base interactions energy: -145.740 where: short stacking energy: -58.158 Base-Backbone interact. energy: 1.007 local terms energy: -72.987532 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -15.040 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: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -81.939413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.939413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.939413 (E_RNA) where: Base-Base interactions energy: -30.747 where: short stacking energy: -23.233 Base-Backbone interact. energy: -0.109 local terms energy: -51.083585 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -8.910 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -281.800846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.800846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.800846 (E_RNA) where: Base-Base interactions energy: -188.437 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.008 local terms energy: -93.356227 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -27.503 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -280.890067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.890067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.890067 (E_RNA) where: Base-Base interactions energy: -189.430 where: short stacking energy: -79.741 Base-Backbone interact. energy: -0.672 local terms energy: -90.788760 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -264.989809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.989809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.989809 (E_RNA) where: Base-Base interactions energy: -189.057 where: short stacking energy: -79.841 Base-Backbone interact. energy: -0.639 local terms energy: -75.293420 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -264.861147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.861147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.861147 (E_RNA) where: Base-Base interactions energy: -184.980 where: short stacking energy: -75.749 Base-Backbone interact. energy: -0.096 local terms energy: -79.785100 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.991 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: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -253.948738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.948738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.948738 (E_RNA) where: Base-Base interactions energy: -180.066 where: short stacking energy: -70.559 Base-Backbone interact. energy: -0.006 local terms energy: -73.877376 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -249.857797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.857797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.857797 (E_RNA) where: Base-Base interactions energy: -179.737 where: short stacking energy: -72.448 Base-Backbone interact. energy: -0.719 local terms energy: -69.402048 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -16.808 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -228.269537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.269537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.269537 (E_RNA) where: Base-Base interactions energy: -162.607 where: short stacking energy: -60.406 Base-Backbone interact. energy: -0.099 local terms energy: -65.563558 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -10.160 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -17.310 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -221.910069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.910069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.910069 (E_RNA) where: Base-Base interactions energy: -148.950 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.082 local terms energy: -72.877626 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -18.179 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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -87.263577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.263577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.263577 (E_RNA) where: Base-Base interactions energy: -36.889 where: short stacking energy: -27.491 Base-Backbone interact. energy: -0.969 local terms energy: -49.405427 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -3.136 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -91.343747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.343747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.343747 (E_RNA) where: Base-Base interactions energy: -31.555 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.057 local terms energy: -59.731385 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -3.547 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -284.040634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.040634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.040634 (E_RNA) where: Base-Base interactions energy: -194.514 where: short stacking energy: -84.393 Base-Backbone interact. energy: -0.294 local terms energy: -89.233171 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -275.405171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.405171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.405171 (E_RNA) where: Base-Base interactions energy: -190.792 where: short stacking energy: -73.468 Base-Backbone interact. energy: 2.353 local terms energy: -86.966017 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -20.531 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: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -273.063764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.063764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.063764 (E_RNA) where: Base-Base interactions energy: -193.943 where: short stacking energy: -73.928 Base-Backbone interact. energy: -0.715 local terms energy: -78.406043 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -20.678 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -271.732382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.732382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.732382 (E_RNA) where: Base-Base interactions energy: -186.446 where: short stacking energy: -76.005 Base-Backbone interact. energy: -0.466 local terms energy: -84.820221 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -24.913 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: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -251.100585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.100585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.100585 (E_RNA) where: Base-Base interactions energy: -168.934 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.875 local terms energy: -81.290995 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -20.525 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: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -250.565788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.565788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.565788 (E_RNA) where: Base-Base interactions energy: -175.870 where: short stacking energy: -66.036 Base-Backbone interact. energy: -0.099 local terms energy: -74.596847 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -20.495 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -234.923277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.923277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.923277 (E_RNA) where: Base-Base interactions energy: -159.869 where: short stacking energy: -69.270 Base-Backbone interact. energy: -0.019 local terms energy: -75.035099 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -17.640 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: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -233.819223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.819223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.819223 (E_RNA) where: Base-Base interactions energy: -164.157 where: short stacking energy: -63.411 Base-Backbone interact. energy: -0.277 local terms energy: -69.385745 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -14.048 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: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -89.243189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.243189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.243189 (E_RNA) where: Base-Base interactions energy: -31.734 where: short stacking energy: -31.734 Base-Backbone interact. energy: -0.232 local terms energy: -57.277833 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -5.996 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -83.816808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.816808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.816808 (E_RNA) where: Base-Base interactions energy: -34.549 where: short stacking energy: -25.712 Base-Backbone interact. energy: -0.199 local terms energy: -49.068625 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -0.866 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -284.928560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.928560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.928560 (E_RNA) where: Base-Base interactions energy: -203.498 where: short stacking energy: -84.840 Base-Backbone interact. energy: -0.025 local terms energy: -81.405606 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -25.945 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: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -278.948690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.948690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.948690 (E_RNA) where: Base-Base interactions energy: -196.474 where: short stacking energy: -77.483 Base-Backbone interact. energy: -0.026 local terms energy: -82.448706 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -7.565 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -276.913830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.913830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.913830 (E_RNA) where: Base-Base interactions energy: -200.907 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.012 local terms energy: -75.995323 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -19.822 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -266.159949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.159949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.159949 (E_RNA) where: Base-Base interactions energy: -186.043 where: short stacking energy: -77.388 Base-Backbone interact. energy: -0.102 local terms energy: -80.015105 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -22.464 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -273.347921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.347921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.347921 (E_RNA) where: Base-Base interactions energy: -185.728 where: short stacking energy: -77.693 Base-Backbone interact. energy: -0.201 local terms energy: -87.418725 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -24.927 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -256.284464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.284464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.284464 (E_RNA) where: Base-Base interactions energy: -176.597 where: short stacking energy: -70.285 Base-Backbone interact. energy: 1.788 local terms energy: -81.475608 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.517 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: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -215.058289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.058289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.058289 (E_RNA) where: Base-Base interactions energy: -147.078 where: short stacking energy: -59.843 Base-Backbone interact. energy: -0.091 local terms energy: -67.888995 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -16.362 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -238.056618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.056618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.056618 (E_RNA) where: Base-Base interactions energy: -159.103 where: short stacking energy: -65.384 Base-Backbone interact. energy: 4.378 local terms energy: -83.331882 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -20.165 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -85.768818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.768818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.768818 (E_RNA) where: Base-Base interactions energy: -26.631 where: short stacking energy: -25.173 Base-Backbone interact. energy: -0.064 local terms energy: -59.073975 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -0.963 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -85.413541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.413541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.413541 (E_RNA) where: Base-Base interactions energy: -26.133 where: short stacking energy: -18.296 Base-Backbone interact. energy: -0.104 local terms energy: -59.176376 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -1.650 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: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -282.131939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.131939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.131939 (E_RNA) where: Base-Base interactions energy: -193.664 where: short stacking energy: -79.673 Base-Backbone interact. energy: 0.095 local terms energy: -88.562690 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -24.571 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -268.463801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.463801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.463801 (E_RNA) where: Base-Base interactions energy: -184.414 where: short stacking energy: -73.816 Base-Backbone interact. energy: -0.158 local terms energy: -83.891726 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -21.306 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -274.946279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.946279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.946279 (E_RNA) where: Base-Base interactions energy: -188.579 where: short stacking energy: -76.493 Base-Backbone interact. energy: -0.030 local terms energy: -86.337305 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -24.996 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: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -267.386498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.386498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.386498 (E_RNA) where: Base-Base interactions energy: -185.734 where: short stacking energy: -76.508 Base-Backbone interact. energy: 0.668 local terms energy: -82.320562 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -21.862 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -253.133878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.133878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.133878 (E_RNA) where: Base-Base interactions energy: -180.572 where: short stacking energy: -60.606 Base-Backbone interact. energy: -0.024 local terms energy: -72.537335 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -7.082 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -239.796636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.796636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.796636 (E_RNA) where: Base-Base interactions energy: -163.281 where: short stacking energy: -68.750 Base-Backbone interact. energy: -0.393 local terms energy: -76.122368 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -20.129 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: 390 Temperature: 1.200000 Total energy: -241.055680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.055680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.055680 (E_RNA) where: Base-Base interactions energy: -166.897 where: short stacking energy: -67.679 Base-Backbone interact. energy: -0.023 local terms energy: -74.135803 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -19.473 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: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -211.907327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.907327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.907327 (E_RNA) where: Base-Base interactions energy: -142.495 where: short stacking energy: -58.389 Base-Backbone interact. energy: -0.083 local terms energy: -69.329501 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -17.709 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: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -86.035271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.035271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.035271 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -23.420 Base-Backbone interact. energy: -0.383 local terms energy: -46.882594 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -5.154 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -81.557002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.557002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.557002 (E_RNA) where: Base-Base interactions energy: -26.420 where: short stacking energy: -26.420 Base-Backbone interact. energy: -0.281 local terms energy: -54.856416 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -0.315 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: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -281.677790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.677790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.677790 (E_RNA) where: Base-Base interactions energy: -190.499 where: short stacking energy: -83.265 Base-Backbone interact. energy: -0.172 local terms energy: -91.006691 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -24.649 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: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -279.765781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.765781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.765781 (E_RNA) where: Base-Base interactions energy: -190.498 where: short stacking energy: -78.595 Base-Backbone interact. energy: -0.013 local terms energy: -89.254472 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -23.886 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -275.376947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.376947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.376947 (E_RNA) where: Base-Base interactions energy: -189.834 where: short stacking energy: -76.663 Base-Backbone interact. energy: -0.005 local terms energy: -85.538227 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -24.718 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -265.853673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.853673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.853673 (E_RNA) where: Base-Base interactions energy: -187.089 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.088 local terms energy: -78.676690 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -19.069 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: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -273.478095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.478095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478095 (E_RNA) where: Base-Base interactions energy: -188.516 where: short stacking energy: -81.213 Base-Backbone interact. energy: -0.195 local terms energy: -84.766892 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -24.661 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -256.872053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.872053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.872053 (E_RNA) where: Base-Base interactions energy: -174.491 where: short stacking energy: -70.459 Base-Backbone interact. energy: -0.005 local terms energy: -82.376025 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -23.606 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -237.745101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.745101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.745101 (E_RNA) where: Base-Base interactions energy: -157.731 where: short stacking energy: -61.667 Base-Backbone interact. energy: -1.118 local terms energy: -78.896053 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -20.185 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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -228.088053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.088053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.088053 (E_RNA) where: Base-Base interactions energy: -165.122 where: short stacking energy: -60.294 Base-Backbone interact. energy: 0.552 local terms energy: -63.517816 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -9.836 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -16.655 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -86.829206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.829206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.829206 (E_RNA) where: Base-Base interactions energy: -26.117 where: short stacking energy: -23.730 Base-Backbone interact. energy: -0.786 local terms energy: -59.926704 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -2.699 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -91.127399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.127399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.127399 (E_RNA) where: Base-Base interactions energy: -27.966 where: short stacking energy: -27.966 Base-Backbone interact. energy: -0.096 local terms energy: -63.065576 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -7.133 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -282.258137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.258137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.258137 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -81.493 Base-Backbone interact. energy: -0.002 local terms energy: -90.629417 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -14.025 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: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -279.914735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.914735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.914735 (E_RNA) where: Base-Base interactions energy: -190.692 where: short stacking energy: -76.394 Base-Backbone interact. energy: -0.202 local terms energy: -89.020450 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -10.813 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: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -273.288004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.288004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.288004 (E_RNA) where: Base-Base interactions energy: -185.929 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.491 local terms energy: -86.868315 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -24.919 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -274.525494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.525494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.525494 (E_RNA) where: Base-Base interactions energy: -183.806 where: short stacking energy: -78.813 Base-Backbone interact. energy: 0.189 local terms energy: -90.908334 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -23.529 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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -259.793768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.793768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.793768 (E_RNA) where: Base-Base interactions energy: -178.475 where: short stacking energy: -70.104 Base-Backbone interact. energy: 1.540 local terms energy: -82.858184 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -17.924 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: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -261.791622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.791622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.791622 (E_RNA) where: Base-Base interactions energy: -172.632 where: short stacking energy: -73.451 Base-Backbone interact. energy: -0.116 local terms energy: -89.043314 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -24.141 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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -231.338121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.338121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.338121 (E_RNA) where: Base-Base interactions energy: -157.309 where: short stacking energy: -64.169 Base-Backbone interact. energy: -0.024 local terms energy: -74.005803 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -18.258 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: 392 Temperature: 1.250000 Total energy: -241.810721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.810721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.810721 (E_RNA) where: Base-Base interactions energy: -158.867 where: short stacking energy: -65.201 Base-Backbone interact. energy: -0.044 local terms energy: -82.899704 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -11.220 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -92.569370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.569370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.569370 (E_RNA) where: Base-Base interactions energy: -45.100 where: short stacking energy: -24.139 Base-Backbone interact. energy: -0.076 local terms energy: -47.393411 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -2.490 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: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -73.418868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.418868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.418868 (E_RNA) where: Base-Base interactions energy: -22.629 where: short stacking energy: -20.960 Base-Backbone interact. energy: -0.310 local terms energy: -50.479794 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -2.243 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: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -281.663983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.663983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.663983 (E_RNA) where: Base-Base interactions energy: -190.500 where: short stacking energy: -74.405 Base-Backbone interact. energy: -0.004 local terms energy: -91.159998 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -25.163 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: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -280.037267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.037267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.037267 (E_RNA) where: Base-Base interactions energy: -199.031 where: short stacking energy: -82.842 Base-Backbone interact. energy: -0.333 local terms energy: -80.673401 where: bonds (distance) C4'-P energy: -6.286 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -24.926 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: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -283.293214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.293214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.293214 (E_RNA) where: Base-Base interactions energy: -190.304 where: short stacking energy: -84.898 Base-Backbone interact. energy: -0.004 local terms energy: -92.985796 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -24.687 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: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -266.987047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.987047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.987047 (E_RNA) where: Base-Base interactions energy: -184.549 where: short stacking energy: -75.087 Base-Backbone interact. energy: -0.003 local terms energy: -82.435007 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -24.826 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -254.347354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.347354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.347354 (E_RNA) where: Base-Base interactions energy: -170.473 where: short stacking energy: -76.714 Base-Backbone interact. energy: 0.377 local terms energy: -84.251657 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -23.665 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -251.095875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.095875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.095875 (E_RNA) where: Base-Base interactions energy: -181.446 where: short stacking energy: -71.104 Base-Backbone interact. energy: -0.054 local terms energy: -69.595783 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -20.795 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -242.208543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.208543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.208543 (E_RNA) where: Base-Base interactions energy: -171.849 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.336 local terms energy: -70.023656 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -19.849 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -248.919730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.919730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.919730 (E_RNA) where: Base-Base interactions energy: -165.382 where: short stacking energy: -64.000 Base-Backbone interact. energy: -0.027 local terms energy: -83.509887 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -23.880 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: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -108.941036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.941036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.941036 (E_RNA) where: Base-Base interactions energy: -45.119 where: short stacking energy: -40.417 Base-Backbone interact. energy: -0.295 local terms energy: -63.527378 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -12.204 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: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -91.319424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.319424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.319424 (E_RNA) where: Base-Base interactions energy: -32.761 where: short stacking energy: -32.761 Base-Backbone interact. energy: 1.827 local terms energy: -60.384862 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -6.330 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -279.334613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.334613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.334613 (E_RNA) where: Base-Base interactions energy: -193.369 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.046 local terms energy: -85.919107 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -19.554 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: 394 Temperature: 0.950000 Total energy: -270.145819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.145819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.145819 (E_RNA) where: Base-Base interactions energy: -179.215 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.030 local terms energy: -90.901076 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -15.021 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: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -269.050563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.050563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.050563 (E_RNA) where: Base-Base interactions energy: -188.267 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.366 local terms energy: -80.417623 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -22.635 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -254.741230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.741230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.741230 (E_RNA) where: Base-Base interactions energy: -171.643 where: short stacking energy: -66.553 Base-Backbone interact. energy: 0.528 local terms energy: -83.625689 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -18.966 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -255.463659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.463659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.463659 (E_RNA) where: Base-Base interactions energy: -171.032 where: short stacking energy: -69.818 Base-Backbone interact. energy: -0.009 local terms energy: -84.421793 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -20.483 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -256.010958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.010958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.010958 (E_RNA) where: Base-Base interactions energy: -167.612 where: short stacking energy: -75.371 Base-Backbone interact. energy: -0.081 local terms energy: -88.317436 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -23.944 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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -239.912389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.912389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.912389 (E_RNA) where: Base-Base interactions energy: -162.220 where: short stacking energy: -65.583 Base-Backbone interact. energy: -0.123 local terms energy: -77.569299 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -18.161 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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -235.608637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.608637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.608637 (E_RNA) where: Base-Base interactions energy: -172.698 where: short stacking energy: -64.764 Base-Backbone interact. energy: 0.454 local terms energy: -63.364363 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -15.475 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -84.888730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.888730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.888730 (E_RNA) where: Base-Base interactions energy: -28.756 where: short stacking energy: -28.756 Base-Backbone interact. energy: -0.053 local terms energy: -56.079432 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -0.718 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -86.782906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.782906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.782906 (E_RNA) where: Base-Base interactions energy: -33.629 where: short stacking energy: -31.849 Base-Backbone interact. energy: -0.148 local terms energy: -53.006572 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -2.732 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: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -282.451649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.451649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.451649 (E_RNA) where: Base-Base interactions energy: -195.437 where: short stacking energy: -79.218 Base-Backbone interact. energy: -0.001 local terms energy: -87.013700 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -284.900273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.900273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.900273 (E_RNA) where: Base-Base interactions energy: -193.884 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.454 local terms energy: -90.563136 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -23.766 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -267.369630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.369630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.369630 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -81.699 Base-Backbone interact. energy: 1.642 local terms energy: -72.445036 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -9.288 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: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -268.706556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.706556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.706556 (E_RNA) where: Base-Base interactions energy: -181.430 where: short stacking energy: -73.420 Base-Backbone interact. energy: -0.638 local terms energy: -86.638528 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -23.326 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -265.826172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.826172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.826172 (E_RNA) where: Base-Base interactions energy: -182.013 where: short stacking energy: -74.396 Base-Backbone interact. energy: -0.002 local terms energy: -83.810811 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -23.066 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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -250.362709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.362709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.362709 (E_RNA) where: Base-Base interactions energy: -163.984 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.866 local terms energy: -85.511984 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -24.356 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: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -252.670752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.670752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.670752 (E_RNA) where: Base-Base interactions energy: -174.964 where: short stacking energy: -69.425 Base-Backbone interact. energy: -0.002 local terms energy: -77.704693 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -18.042 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -237.537651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.537651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.537651 (E_RNA) where: Base-Base interactions energy: -156.763 where: short stacking energy: -68.011 Base-Backbone interact. energy: -0.084 local terms energy: -80.690632 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -11.109 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -94.919217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.919217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.919217 (E_RNA) where: Base-Base interactions energy: -35.933 where: short stacking energy: -34.501 Base-Backbone interact. energy: -0.016 local terms energy: -58.969558 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -10.233 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -74.634942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.634942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.634942 (E_RNA) where: Base-Base interactions energy: -26.232 where: short stacking energy: -24.876 Base-Backbone interact. energy: -0.219 local terms energy: -48.184101 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: 4.017 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: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -283.638756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.638756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.638756 (E_RNA) where: Base-Base interactions energy: -196.617 where: short stacking energy: -80.040 Base-Backbone interact. energy: -0.003 local terms energy: -87.019151 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -278.061906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.061906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.061906 (E_RNA) where: Base-Base interactions energy: -182.815 where: short stacking energy: -77.473 Base-Backbone interact. energy: -0.004 local terms energy: -95.242731 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -25.842 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -273.845867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.845867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.845867 (E_RNA) where: Base-Base interactions energy: -189.498 where: short stacking energy: -79.427 Base-Backbone interact. energy: -0.100 local terms energy: -84.247385 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -22.746 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: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -249.691625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.691625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.691625 (E_RNA) where: Base-Base interactions energy: -165.977 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.365 local terms energy: -83.349649 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -11.211 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -256.613472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.613472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.613472 (E_RNA) where: Base-Base interactions energy: -177.582 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.006 local terms energy: -79.025340 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.422 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -239.600152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.600152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.600152 (E_RNA) where: Base-Base interactions energy: -165.919 where: short stacking energy: -71.977 Base-Backbone interact. energy: 0.169 local terms energy: -73.849868 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -19.716 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -255.939617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.939617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.939617 (E_RNA) where: Base-Base interactions energy: -172.536 where: short stacking energy: -75.084 Base-Backbone interact. energy: -0.007 local terms energy: -83.396644 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -24.235 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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -234.717053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.717053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.717053 (E_RNA) where: Base-Base interactions energy: -159.896 where: short stacking energy: -63.159 Base-Backbone interact. energy: -0.103 local terms energy: -74.718153 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -20.383 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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -90.771485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.771485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.771485 (E_RNA) where: Base-Base interactions energy: -35.180 where: short stacking energy: -33.222 Base-Backbone interact. energy: -0.153 local terms energy: -55.438280 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -4.473 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -87.000872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.000872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.000872 (E_RNA) where: Base-Base interactions energy: -46.463 where: short stacking energy: -14.368 Base-Backbone interact. energy: -0.349 local terms energy: -40.188294 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: 2.550 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: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -280.647549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.647549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.647549 (E_RNA) where: Base-Base interactions energy: -192.755 where: short stacking energy: -79.667 Base-Backbone interact. energy: -0.740 local terms energy: -87.152197 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -22.770 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -278.492397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.492397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492397 (E_RNA) where: Base-Base interactions energy: -185.464 where: short stacking energy: -76.839 Base-Backbone interact. energy: -0.096 local terms energy: -92.932499 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -23.146 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -274.533349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.533349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.533349 (E_RNA) where: Base-Base interactions energy: -187.601 where: short stacking energy: -79.265 Base-Backbone interact. energy: -0.017 local terms energy: -86.915436 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -22.915 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -254.356543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.356543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.356543 (E_RNA) where: Base-Base interactions energy: -177.081 where: short stacking energy: -73.143 Base-Backbone interact. energy: 0.541 local terms energy: -77.816864 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -5.618 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: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -257.754907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.754907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.754907 (E_RNA) where: Base-Base interactions energy: -181.202 where: short stacking energy: -72.932 Base-Backbone interact. energy: -0.246 local terms energy: -76.307837 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -22.699 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -247.044571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.044571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.044571 (E_RNA) where: Base-Base interactions energy: -175.263 where: short stacking energy: -64.426 Base-Backbone interact. energy: -0.018 local terms energy: -71.763430 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -18.763 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: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -239.570954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.570954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.570954 (E_RNA) where: Base-Base interactions energy: -168.141 where: short stacking energy: -67.285 Base-Backbone interact. energy: -0.007 local terms energy: -71.422448 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -18.823 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -232.738662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.738662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.738662 (E_RNA) where: Base-Base interactions energy: -163.491 where: short stacking energy: -72.747 Base-Backbone interact. energy: -0.031 local terms energy: -69.215951 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -2.847 tors. eta vs tors. theta energy: -25.274 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: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -97.083667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.083667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.083667 (E_RNA) where: Base-Base interactions energy: -33.977 where: short stacking energy: -33.956 Base-Backbone interact. energy: -0.092 local terms energy: -63.014606 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -5.993 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: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -88.898538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.898538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.898538 (E_RNA) where: Base-Base interactions energy: -51.804 where: short stacking energy: -8.774 Base-Backbone interact. energy: -0.906 local terms energy: -36.189025 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -7.125 flat angles P-C4'-P energy: -2.407 tors. eta vs tors. theta energy: 2.137 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -289.275393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.275393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.275393 (E_RNA) where: Base-Base interactions energy: -195.238 where: short stacking energy: -82.571 Base-Backbone interact. energy: -0.706 local terms energy: -93.331050 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -26.684 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -282.593033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.593033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.593033 (E_RNA) where: Base-Base interactions energy: -193.824 where: short stacking energy: -82.041 Base-Backbone interact. energy: -0.011 local terms energy: -88.758590 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -25.946 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: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -273.833490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.833490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.833490 (E_RNA) where: Base-Base interactions energy: -192.819 where: short stacking energy: -74.061 Base-Backbone interact. energy: -0.001 local terms energy: -81.014122 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -24.625 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: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -257.901881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.901881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.901881 (E_RNA) where: Base-Base interactions energy: -175.269 where: short stacking energy: -69.004 Base-Backbone interact. energy: -1.030 local terms energy: -81.603547 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -19.842 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -254.218641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.218641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.218641 (E_RNA) where: Base-Base interactions energy: -178.281 where: short stacking energy: -70.609 Base-Backbone interact. energy: -0.004 local terms energy: -75.933648 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -22.389 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -242.980043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.980043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.980043 (E_RNA) where: Base-Base interactions energy: -168.928 where: short stacking energy: -69.739 Base-Backbone interact. energy: -0.031 local terms energy: -74.021090 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -18.923 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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -228.873408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.873408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.873408 (E_RNA) where: Base-Base interactions energy: -152.935 where: short stacking energy: -61.421 Base-Backbone interact. energy: -0.097 local terms energy: -75.841798 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -18.373 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: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -229.678656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.678656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.678656 (E_RNA) where: Base-Base interactions energy: -150.537 where: short stacking energy: -67.647 Base-Backbone interact. energy: -0.019 local terms energy: -79.123506 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -20.185 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: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -85.904791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.904791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.904791 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -20.402 Base-Backbone interact. energy: 0.421 local terms energy: -51.889620 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -12.410 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: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -79.286277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.286277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.286277 (E_RNA) where: Base-Base interactions energy: -29.483 where: short stacking energy: -21.027 Base-Backbone interact. energy: -0.084 local terms energy: -49.719036 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -1.936 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -279.653527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.653527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.653527 (E_RNA) where: Base-Base interactions energy: -188.967 where: short stacking energy: -78.681 Base-Backbone interact. energy: -0.321 local terms energy: -90.365421 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -25.789 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: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -261.654341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.654341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.654341 (E_RNA) where: Base-Base interactions energy: -172.934 where: short stacking energy: -73.329 Base-Backbone interact. energy: -0.089 local terms energy: -88.631356 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -23.667 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -274.272815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.272815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.272815 (E_RNA) where: Base-Base interactions energy: -184.794 where: short stacking energy: -77.706 Base-Backbone interact. energy: -0.010 local terms energy: -89.468879 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -24.446 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -259.960276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.960276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.960276 (E_RNA) where: Base-Base interactions energy: -177.711 where: short stacking energy: -71.978 Base-Backbone interact. energy: 0.251 local terms energy: -82.501199 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -23.572 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -260.481648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.481648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.481648 (E_RNA) where: Base-Base interactions energy: -178.920 where: short stacking energy: -71.791 Base-Backbone interact. energy: -0.003 local terms energy: -81.558821 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -22.911 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: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -231.988456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.988456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.988456 (E_RNA) where: Base-Base interactions energy: -157.388 where: short stacking energy: -62.581 Base-Backbone interact. energy: -0.088 local terms energy: -74.512959 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -19.654 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -240.842896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.842896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.842896 (E_RNA) where: Base-Base interactions energy: -164.159 where: short stacking energy: -68.977 Base-Backbone interact. energy: -0.015 local terms energy: -76.668619 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -6.053 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: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -201.542301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.542301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.542301 (E_RNA) where: Base-Base interactions energy: -124.989 where: short stacking energy: -61.069 Base-Backbone interact. energy: -0.083 local terms energy: -76.470379 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -16.845 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -89.850216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.850216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.850216 (E_RNA) where: Base-Base interactions energy: -40.267 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.356 local terms energy: -49.227387 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: 3.003 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: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -88.109852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.109852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.109852 (E_RNA) where: Base-Base interactions energy: -35.219 where: short stacking energy: -23.983 Base-Backbone interact. energy: 0.062 local terms energy: -52.952864 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -10.397 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: 0.412 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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -284.325186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.325186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.325186 (E_RNA) where: Base-Base interactions energy: -196.835 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.367 local terms energy: -87.122931 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -261.151157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.151157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.151157 (E_RNA) where: Base-Base interactions energy: -173.482 where: short stacking energy: -69.527 Base-Backbone interact. energy: 0.306 local terms energy: -87.975666 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -9.415 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: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -270.710306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.710306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.710306 (E_RNA) where: Base-Base interactions energy: -181.422 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.021 local terms energy: -89.266957 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -21.872 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -266.115743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.115743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.115743 (E_RNA) where: Base-Base interactions energy: -181.553 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.560 local terms energy: -84.002718 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -8.012 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: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -259.647614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.647614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.647614 (E_RNA) where: Base-Base interactions energy: -177.569 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.134 local terms energy: -81.944736 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -23.658 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: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -238.426755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.426755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.426755 (E_RNA) where: Base-Base interactions energy: -162.615 where: short stacking energy: -67.267 Base-Backbone interact. energy: -0.220 local terms energy: -75.591604 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -16.663 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: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -239.840676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.840676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.840676 (E_RNA) where: Base-Base interactions energy: -158.547 where: short stacking energy: -70.267 Base-Backbone interact. energy: -0.029 local terms energy: -81.264318 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -19.273 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: 400 Temperature: 1.250000 Total energy: -239.382706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.382706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.382706 (E_RNA) where: Base-Base interactions energy: -158.570 where: short stacking energy: -65.161 Base-Backbone interact. energy: 0.766 local terms energy: -81.579179 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -12.752 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -88.779889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.779889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.779889 (E_RNA) where: Base-Base interactions energy: -29.945 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.007 local terms energy: -58.827317 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -5.138 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -76.132394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.132394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.132394 (E_RNA) where: Base-Base interactions energy: -23.071 where: short stacking energy: -11.909 Base-Backbone interact. energy: 1.366 local terms energy: -54.427517 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -11.813 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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -281.878327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.878327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.878327 (E_RNA) where: Base-Base interactions energy: -191.793 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.002 local terms energy: -90.084101 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -23.951 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: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -278.635502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.635502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.635502 (E_RNA) where: Base-Base interactions energy: -186.112 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.008 local terms energy: -92.515287 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -14.906 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: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -256.318886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.318886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.318886 (E_RNA) where: Base-Base interactions energy: -174.113 where: short stacking energy: -62.491 Base-Backbone interact. energy: -0.054 local terms energy: -82.151671 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -13.411 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -252.265378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.265378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.265378 (E_RNA) where: Base-Base interactions energy: -169.139 where: short stacking energy: -68.818 Base-Backbone interact. energy: -0.001 local terms energy: -83.125158 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -23.678 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: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -264.321484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.321484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.321484 (E_RNA) where: Base-Base interactions energy: -187.577 where: short stacking energy: -75.033 Base-Backbone interact. energy: -0.191 local terms energy: -76.553902 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -21.996 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -224.522864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.522864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.522864 (E_RNA) where: Base-Base interactions energy: -153.353 where: short stacking energy: -64.676 Base-Backbone interact. energy: 0.770 local terms energy: -71.939668 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -16.976 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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -226.623365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.623365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.623365 (E_RNA) where: Base-Base interactions energy: -149.787 where: short stacking energy: -63.554 Base-Backbone interact. energy: 0.332 local terms energy: -77.168406 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -21.235 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: 401 Temperature: 1.250000 Total energy: -231.623222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.623222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.623222 (E_RNA) where: Base-Base interactions energy: -165.887 where: short stacking energy: -64.674 Base-Backbone interact. energy: -0.038 local terms energy: -65.698210 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -17.021 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -95.126578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.126578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.126578 (E_RNA) where: Base-Base interactions energy: -36.850 where: short stacking energy: -24.567 Base-Backbone interact. energy: -0.434 local terms energy: -57.842819 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -4.064 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: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -104.362596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.362596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.362596 (E_RNA) where: Base-Base interactions energy: -36.702 where: short stacking energy: -33.369 Base-Backbone interact. energy: -0.035 local terms energy: -67.625999 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -2.521 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -281.941929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.941929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.941929 (E_RNA) where: Base-Base interactions energy: -193.817 where: short stacking energy: -86.569 Base-Backbone interact. energy: -0.001 local terms energy: -88.124130 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -24.515 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -284.301428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.301428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.301428 (E_RNA) where: Base-Base interactions energy: -185.316 where: short stacking energy: -74.156 Base-Backbone interact. energy: -0.286 local terms energy: -98.700176 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -27.236 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -272.595599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.595599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.595599 (E_RNA) where: Base-Base interactions energy: -188.897 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.393 local terms energy: -83.305241 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -25.529 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: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -250.103875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.103875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.103875 (E_RNA) where: Base-Base interactions energy: -175.136 where: short stacking energy: -75.407 Base-Backbone interact. energy: -0.415 local terms energy: -74.552795 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -3.627 tors. eta vs tors. theta energy: -20.320 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -253.344540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.344540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.344540 (E_RNA) where: Base-Base interactions energy: -171.696 where: short stacking energy: -74.526 Base-Backbone interact. energy: -0.059 local terms energy: -81.589211 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -20.741 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: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -223.681753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.681753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.681753 (E_RNA) where: Base-Base interactions energy: -148.452 where: short stacking energy: -63.843 Base-Backbone interact. energy: -0.595 local terms energy: -74.634483 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -229.763023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.763023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.763023 (E_RNA) where: Base-Base interactions energy: -154.172 where: short stacking energy: -61.232 Base-Backbone interact. energy: -0.417 local terms energy: -75.174017 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -10.664 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -19.282 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: 402 Temperature: 1.250000 Total energy: -234.708933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.708933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.708933 (E_RNA) where: Base-Base interactions energy: -159.218 where: short stacking energy: -63.373 Base-Backbone interact. energy: -0.004 local terms energy: -75.486576 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -17.121 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: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -97.283946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.283946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.283946 (E_RNA) where: Base-Base interactions energy: -35.202 where: short stacking energy: -35.381 Base-Backbone interact. energy: -0.041 local terms energy: -62.041170 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -5.494 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: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -108.107744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.107744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.107744 (E_RNA) where: Base-Base interactions energy: -64.636 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.216 local terms energy: -43.254901 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -10.818 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: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -276.093313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.093313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.093313 (E_RNA) where: Base-Base interactions energy: -191.546 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.026 local terms energy: -84.521820 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -21.851 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: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -279.726720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.726720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.726720 (E_RNA) where: Base-Base interactions energy: -191.984 where: short stacking energy: -75.166 Base-Backbone interact. energy: -0.071 local terms energy: -87.672334 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -24.547 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: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -276.810807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.810807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.810807 (E_RNA) where: Base-Base interactions energy: -186.886 where: short stacking energy: -77.676 Base-Backbone interact. energy: 0.081 local terms energy: -90.005044 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -24.475 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: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -254.274891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.274891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.274891 (E_RNA) where: Base-Base interactions energy: -167.860 where: short stacking energy: -68.608 Base-Backbone interact. energy: -0.031 local terms energy: -86.383785 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -24.119 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -244.377204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.377204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.377204 (E_RNA) where: Base-Base interactions energy: -169.517 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.371 local terms energy: -74.489330 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -12.012 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: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -258.761261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.761261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.761261 (E_RNA) where: Base-Base interactions energy: -185.322 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.411 local terms energy: -73.028006 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -10.189 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -24.772 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -244.414511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.414511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.414511 (E_RNA) where: Base-Base interactions energy: -162.813 where: short stacking energy: -67.960 Base-Backbone interact. energy: -0.105 local terms energy: -81.497227 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -22.407 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: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -229.054408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.054408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.054408 (E_RNA) where: Base-Base interactions energy: -157.182 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.109 local terms energy: -71.763692 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -8.822 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -96.460733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.460733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.460733 (E_RNA) where: Base-Base interactions energy: -43.748 where: short stacking energy: -34.957 Base-Backbone interact. energy: 0.066 local terms energy: -52.778846 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: 1.503 tors. eta vs tors. theta energy: -6.155 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -136.990888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.990888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.990888 (E_RNA) where: Base-Base interactions energy: -77.142 where: short stacking energy: -35.938 Base-Backbone interact. energy: -0.892 local terms energy: -58.957106 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -13.053 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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -277.181719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.181719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.181719 (E_RNA) where: Base-Base interactions energy: -188.734 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.409 local terms energy: -88.038860 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -24.283 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: 404 Temperature: 0.950000 Total energy: -265.814338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.814338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.814338 (E_RNA) where: Base-Base interactions energy: -186.204 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.136 local terms energy: -79.474246 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -7.990 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -263.979065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.979065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.979065 (E_RNA) where: Base-Base interactions energy: -179.155 where: short stacking energy: -74.343 Base-Backbone interact. energy: -0.051 local terms energy: -84.773031 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -19.738 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: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -269.854713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.854713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.854713 (E_RNA) where: Base-Base interactions energy: -191.471 where: short stacking energy: -75.724 Base-Backbone interact. energy: -0.027 local terms energy: -78.356699 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -25.294 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: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -265.213270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.213270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.213270 (E_RNA) where: Base-Base interactions energy: -186.416 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.096 local terms energy: -78.701865 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -25.249 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: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -252.190328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.190328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.190328 (E_RNA) where: Base-Base interactions energy: -179.820 where: short stacking energy: -71.710 Base-Backbone interact. energy: -0.115 local terms energy: -72.255622 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -20.963 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -249.685001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.685001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.685001 (E_RNA) where: Base-Base interactions energy: -178.522 where: short stacking energy: -76.026 Base-Backbone interact. energy: 1.244 local terms energy: -72.407364 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -16.876 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: 404 Temperature: 1.250000 Total energy: -225.994743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.994743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.994743 (E_RNA) where: Base-Base interactions energy: -161.786 where: short stacking energy: -63.926 Base-Backbone interact. energy: 1.370 local terms energy: -65.578877 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -18.465 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -120.689819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.689819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.689819 (E_RNA) where: Base-Base interactions energy: -72.921 where: short stacking energy: -29.941 Base-Backbone interact. energy: -0.163 local terms energy: -47.606299 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -11.079 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: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -96.112376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.112376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.112376 (E_RNA) where: Base-Base interactions energy: -44.948 where: short stacking energy: -24.172 Base-Backbone interact. energy: -0.180 local terms energy: -50.984008 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -2.622 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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -280.963133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.963133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.963133 (E_RNA) where: Base-Base interactions energy: -191.230 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.003 local terms energy: -89.730103 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -23.293 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: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -281.545212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.545212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.545212 (E_RNA) where: Base-Base interactions energy: -196.328 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.403 local terms energy: -84.813384 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -27.513 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -257.217092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.217092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.217092 (E_RNA) where: Base-Base interactions energy: -166.779 where: short stacking energy: -64.819 Base-Backbone interact. energy: -0.492 local terms energy: -89.946031 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -270.050835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.050835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.050835 (E_RNA) where: Base-Base interactions energy: -189.327 where: short stacking energy: -76.073 Base-Backbone interact. energy: -0.004 local terms energy: -80.719964 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -22.506 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -262.364017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.364017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.364017 (E_RNA) where: Base-Base interactions energy: -183.211 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.031 local terms energy: -79.122003 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -25.263 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -252.373259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.373259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.373259 (E_RNA) where: Base-Base interactions energy: -175.164 where: short stacking energy: -79.151 Base-Backbone interact. energy: -0.069 local terms energy: -77.140918 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -14.414 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -223.816076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.816076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.816076 (E_RNA) where: Base-Base interactions energy: -156.970 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.095 local terms energy: -66.751759 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -9.569 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -20.713 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: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -238.382998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.382998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.382998 (E_RNA) where: Base-Base interactions energy: -157.590 where: short stacking energy: -62.805 Base-Backbone interact. energy: -0.015 local terms energy: -80.777476 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -11.543 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: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -90.056063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.056063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.056063 (E_RNA) where: Base-Base interactions energy: -40.477 where: short stacking energy: -24.814 Base-Backbone interact. energy: -0.139 local terms energy: -49.440126 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: 0.030 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: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -75.354305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.354305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.354305 (E_RNA) where: Base-Base interactions energy: -24.375 where: short stacking energy: -22.410 Base-Backbone interact. energy: -0.195 local terms energy: -50.783898 where: bonds (distance) C4'-P energy: -6.576 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -6.145 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: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -284.239343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.239343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.239343 (E_RNA) where: Base-Base interactions energy: -193.116 where: short stacking energy: -82.329 Base-Backbone interact. energy: -0.301 local terms energy: -90.821899 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -25.773 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -278.796676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.796676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.796676 (E_RNA) where: Base-Base interactions energy: -193.915 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.725 local terms energy: -84.156364 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -24.579 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: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -279.817768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.817768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.817768 (E_RNA) where: Base-Base interactions energy: -191.093 where: short stacking energy: -73.904 Base-Backbone interact. energy: -0.658 local terms energy: -88.067231 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -12.403 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: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -262.753089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.753089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.753089 (E_RNA) where: Base-Base interactions energy: -183.321 where: short stacking energy: -75.589 Base-Backbone interact. energy: -0.004 local terms energy: -79.427876 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -23.203 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: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -254.389449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.389449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.389449 (E_RNA) where: Base-Base interactions energy: -171.515 where: short stacking energy: -65.105 Base-Backbone interact. energy: 0.731 local terms energy: -83.605531 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -19.272 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -251.287998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.287998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.287998 (E_RNA) where: Base-Base interactions energy: -179.696 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.268 local terms energy: -71.323901 where: bonds (distance) C4'-P energy: -6.282 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -21.540 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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -232.731810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.731810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.731810 (E_RNA) where: Base-Base interactions energy: -157.976 where: short stacking energy: -66.965 Base-Backbone interact. energy: 0.752 local terms energy: -75.507572 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -15.490 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: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -234.601708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.601708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.601708 (E_RNA) where: Base-Base interactions energy: -163.627 where: short stacking energy: -61.220 Base-Backbone interact. energy: -0.098 local terms energy: -70.877296 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -17.272 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: 406 Temperature: 1.300000 Total energy: -104.677142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.677142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.677142 (E_RNA) where: Base-Base interactions energy: -45.061 where: short stacking energy: -36.575 Base-Backbone interact. energy: -0.026 local terms energy: -59.590611 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -3.874 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: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -85.790633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.790633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.790633 (E_RNA) where: Base-Base interactions energy: -48.321 where: short stacking energy: -33.096 Base-Backbone interact. energy: -0.997 local terms energy: -36.471826 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -3.026 tors. eta vs tors. theta energy: 2.398 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: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -282.463639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.463639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.463639 (E_RNA) where: Base-Base interactions energy: -197.999 where: short stacking energy: -80.895 Base-Backbone interact. energy: 0.107 local terms energy: -84.571214 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -22.898 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -281.684353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.684353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.684353 (E_RNA) where: Base-Base interactions energy: -190.232 where: short stacking energy: -76.985 Base-Backbone interact. energy: -0.165 local terms energy: -91.286750 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -26.179 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -272.453677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.453677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.453677 (E_RNA) where: Base-Base interactions energy: -189.187 where: short stacking energy: -76.561 Base-Backbone interact. energy: -0.078 local terms energy: -83.189453 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -21.795 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: 407 Temperature: 1.050000 Total energy: -261.620502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.620502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.620502 (E_RNA) where: Base-Base interactions energy: -180.752 where: short stacking energy: -71.866 Base-Backbone interact. energy: 2.527 local terms energy: -83.395765 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -18.077 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -244.982577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.982577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.982577 (E_RNA) where: Base-Base interactions energy: -168.030 where: short stacking energy: -64.910 Base-Backbone interact. energy: -0.107 local terms energy: -76.845628 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.623 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -229.210894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.210894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.210894 (E_RNA) where: Base-Base interactions energy: -156.335 where: short stacking energy: -64.662 Base-Backbone interact. energy: -0.521 local terms energy: -72.355243 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -19.440 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -234.339286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.339286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.339286 (E_RNA) where: Base-Base interactions energy: -161.552 where: short stacking energy: -66.360 Base-Backbone interact. energy: -0.006 local terms energy: -72.780636 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -15.959 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -226.107429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.107429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.107429 (E_RNA) where: Base-Base interactions energy: -148.157 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.128 local terms energy: -77.823068 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -15.823 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: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -95.040557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.040557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.040557 (E_RNA) where: Base-Base interactions energy: -33.691 where: short stacking energy: -29.589 Base-Backbone interact. energy: -0.942 local terms energy: -60.407227 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -9.437 flat angles P-C4'-P energy: -10.756 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -83.522086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.522086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.522086 (E_RNA) where: Base-Base interactions energy: -36.256 where: short stacking energy: -27.336 Base-Backbone interact. energy: -0.898 local terms energy: -46.368086 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -8.722 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -282.857887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.857887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.857887 (E_RNA) where: Base-Base interactions energy: -198.942 where: short stacking energy: -78.501 Base-Backbone interact. energy: -0.673 local terms energy: -83.242989 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -21.268 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -281.413595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.413595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.413595 (E_RNA) where: Base-Base interactions energy: -191.416 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.002 local terms energy: -89.995860 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -25.343 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: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -270.972069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.972069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.972069 (E_RNA) where: Base-Base interactions energy: -189.368 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.022 local terms energy: -81.581925 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -20.041 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -269.453712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.453712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.453712 (E_RNA) where: Base-Base interactions energy: -184.441 where: short stacking energy: -74.018 Base-Backbone interact. energy: -0.087 local terms energy: -84.925750 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -19.513 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -251.506321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.506321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.506321 (E_RNA) where: Base-Base interactions energy: -178.419 where: short stacking energy: -74.336 Base-Backbone interact. energy: -0.064 local terms energy: -73.023721 where: bonds (distance) C4'-P energy: -8.692 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -20.055 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: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -249.952652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.952652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.952652 (E_RNA) where: Base-Base interactions energy: -172.835 where: short stacking energy: -71.080 Base-Backbone interact. energy: -0.196 local terms energy: -76.921663 where: bonds (distance) C4'-P energy: -9.463 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -20.365 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -238.477811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.477811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.477811 (E_RNA) where: Base-Base interactions energy: -166.320 where: short stacking energy: -57.932 Base-Backbone interact. energy: 0.125 local terms energy: -72.282834 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -15.558 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: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -214.372425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.372425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.372425 (E_RNA) where: Base-Base interactions energy: -146.823 where: short stacking energy: -55.568 Base-Backbone interact. energy: -0.667 local terms energy: -66.882801 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -13.422 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: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -92.148527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.148527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.148527 (E_RNA) where: Base-Base interactions energy: -29.340 where: short stacking energy: -29.340 Base-Backbone interact. energy: -0.014 local terms energy: -62.794276 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -4.464 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -84.737595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.737595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.737595 (E_RNA) where: Base-Base interactions energy: -29.450 where: short stacking energy: -29.097 Base-Backbone interact. energy: -0.169 local terms energy: -55.118152 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -0.499 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: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -278.582904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.582904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.582904 (E_RNA) where: Base-Base interactions energy: -188.712 where: short stacking energy: -77.030 Base-Backbone interact. energy: -0.012 local terms energy: -89.859681 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -22.261 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -283.789855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.789855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.789855 (E_RNA) where: Base-Base interactions energy: -200.350 where: short stacking energy: -84.640 Base-Backbone interact. energy: -0.438 local terms energy: -83.001785 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -249.669714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.669714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.669714 (E_RNA) where: Base-Base interactions energy: -168.089 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.154 local terms energy: -81.426637 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -21.799 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -252.726821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.726821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.726821 (E_RNA) where: Base-Base interactions energy: -174.315 where: short stacking energy: -62.947 Base-Backbone interact. energy: -0.656 local terms energy: -77.755864 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -7.506 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -257.284188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.284188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.284188 (E_RNA) where: Base-Base interactions energy: -175.845 where: short stacking energy: -66.318 Base-Backbone interact. energy: -0.020 local terms energy: -81.418926 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -19.431 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -244.669698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.669698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.669698 (E_RNA) where: Base-Base interactions energy: -169.885 where: short stacking energy: -68.125 Base-Backbone interact. energy: -0.173 local terms energy: -74.611119 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -19.880 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -248.828289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.828289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.828289 (E_RNA) where: Base-Base interactions energy: -173.062 where: short stacking energy: -70.678 Base-Backbone interact. energy: -0.005 local terms energy: -75.762102 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -22.161 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -222.252479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252479 (E_RNA) where: Base-Base interactions energy: -161.266 where: short stacking energy: -60.142 Base-Backbone interact. energy: -0.039 local terms energy: -60.947186 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -9.148 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -16.682 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -80.811563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.811563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.811563 (E_RNA) where: Base-Base interactions energy: -29.060 where: short stacking energy: -28.605 Base-Backbone interact. energy: -0.006 local terms energy: -51.745384 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -7.847 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -82.410207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.410207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.410207 (E_RNA) where: Base-Base interactions energy: -35.986 where: short stacking energy: -22.118 Base-Backbone interact. energy: 0.056 local terms energy: -46.480136 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: 0.641 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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -285.774156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.774156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.774156 (E_RNA) where: Base-Base interactions energy: -190.469 where: short stacking energy: -79.354 Base-Backbone interact. energy: -0.012 local terms energy: -95.292232 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -25.634 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: 410 Temperature: 0.950000 Total energy: -270.652601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.652601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.652601 (E_RNA) where: Base-Base interactions energy: -182.260 where: short stacking energy: -79.762 Base-Backbone interact. energy: 0.804 local terms energy: -89.196721 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -24.447 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -264.279485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.279485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.279485 (E_RNA) where: Base-Base interactions energy: -173.737 where: short stacking energy: -71.966 Base-Backbone interact. energy: 0.581 local terms energy: -91.123134 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -15.124 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -249.591356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.591356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.591356 (E_RNA) where: Base-Base interactions energy: -168.264 where: short stacking energy: -69.314 Base-Backbone interact. energy: -1.288 local terms energy: -80.039857 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -20.231 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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -265.135953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.135953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.135953 (E_RNA) where: Base-Base interactions energy: -182.542 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.012 local terms energy: -82.582251 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -25.477 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: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -267.081920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.081920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.081920 (E_RNA) where: Base-Base interactions energy: -184.655 where: short stacking energy: -74.801 Base-Backbone interact. energy: -0.663 local terms energy: -81.763623 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -23.893 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: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -236.436885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.436885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.436885 (E_RNA) where: Base-Base interactions energy: -152.235 where: short stacking energy: -62.735 Base-Backbone interact. energy: -0.299 local terms energy: -83.903271 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -20.232 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -230.178577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.178577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.178577 (E_RNA) where: Base-Base interactions energy: -156.318 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.343 local terms energy: -73.517955 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -17.777 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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -81.958764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.958764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.958764 (E_RNA) where: Base-Base interactions energy: -30.426 where: short stacking energy: -30.334 Base-Backbone interact. energy: -0.426 local terms energy: -51.106279 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: 0.227 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -91.859587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.859587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.859587 (E_RNA) where: Base-Base interactions energy: -37.719 where: short stacking energy: -25.367 Base-Backbone interact. energy: -0.066 local terms energy: -54.074512 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -7.233 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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -283.169355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.169355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.169355 (E_RNA) where: Base-Base interactions energy: -190.301 where: short stacking energy: -82.130 Base-Backbone interact. energy: -0.002 local terms energy: -92.865754 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -27.251 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -281.592058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.592058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.592058 (E_RNA) where: Base-Base interactions energy: -193.677 where: short stacking energy: -81.325 Base-Backbone interact. energy: -0.002 local terms energy: -87.913343 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.430 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: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -270.629766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.629766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.629766 (E_RNA) where: Base-Base interactions energy: -180.828 where: short stacking energy: -73.567 Base-Backbone interact. energy: 2.845 local terms energy: -92.646254 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -24.370 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: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -268.278525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.278525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.278525 (E_RNA) where: Base-Base interactions energy: -189.867 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.354 local terms energy: -78.057210 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -11.558 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: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -264.854521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.854521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.854521 (E_RNA) where: Base-Base interactions energy: -180.700 where: short stacking energy: -72.271 Base-Backbone interact. energy: 0.143 local terms energy: -84.297275 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -22.877 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: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -262.769022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.769022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.769022 (E_RNA) where: Base-Base interactions energy: -177.602 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.155 local terms energy: -85.011934 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -24.736 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -256.447436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.447436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.447436 (E_RNA) where: Base-Base interactions energy: -183.413 where: short stacking energy: -65.221 Base-Backbone interact. energy: 0.531 local terms energy: -73.565152 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -23.019 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: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -223.599403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.599403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.599403 (E_RNA) where: Base-Base interactions energy: -151.771 where: short stacking energy: -60.937 Base-Backbone interact. energy: -0.005 local terms energy: -71.823098 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -17.360 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: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -77.746140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.746140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.746140 (E_RNA) where: Base-Base interactions energy: -32.846 where: short stacking energy: -23.574 Base-Backbone interact. energy: -0.450 local terms energy: -44.450204 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -5.672 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: 1.211 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: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -86.965506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.965506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.965506 (E_RNA) where: Base-Base interactions energy: -43.444 where: short stacking energy: -23.284 Base-Backbone interact. energy: -0.120 local terms energy: -43.401054 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -10.696 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: 4.075 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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -286.167525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.167525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.167525 (E_RNA) where: Base-Base interactions energy: -197.001 where: short stacking energy: -80.504 Base-Backbone interact. energy: 0.676 local terms energy: -89.842368 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -23.829 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: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -275.771825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.771825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.771825 (E_RNA) where: Base-Base interactions energy: -189.464 where: short stacking energy: -73.782 Base-Backbone interact. energy: -0.151 local terms energy: -86.157375 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -21.826 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: 412 Temperature: 1.000000 Total energy: -275.018859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.018859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.018859 (E_RNA) where: Base-Base interactions energy: -184.219 where: short stacking energy: -75.127 Base-Backbone interact. energy: -0.286 local terms energy: -90.513406 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -25.458 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -253.654619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.654619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.654619 (E_RNA) where: Base-Base interactions energy: -173.322 where: short stacking energy: -66.335 Base-Backbone interact. energy: -0.801 local terms energy: -79.532531 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.584 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -260.516987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.516987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.516987 (E_RNA) where: Base-Base interactions energy: -177.755 where: short stacking energy: -76.434 Base-Backbone interact. energy: -0.229 local terms energy: -82.532736 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -22.093 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -257.708921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.708921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.708921 (E_RNA) where: Base-Base interactions energy: -175.849 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.163 local terms energy: -81.696750 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -21.389 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -244.563999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.563999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.563999 (E_RNA) where: Base-Base interactions energy: -168.480 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.356 local terms energy: -75.727379 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -17.591 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -223.262629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.262629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.262629 (E_RNA) where: Base-Base interactions energy: -153.296 where: short stacking energy: -59.382 Base-Backbone interact. energy: -0.021 local terms energy: -69.945573 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -10.935 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -86.187547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.187547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.187547 (E_RNA) where: Base-Base interactions energy: -30.592 where: short stacking energy: -20.639 Base-Backbone interact. energy: -0.128 local terms energy: -55.467687 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -0.756 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: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -79.971164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.971164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.971164 (E_RNA) where: Base-Base interactions energy: -23.108 where: short stacking energy: -17.931 Base-Backbone interact. energy: -0.224 local terms energy: -56.639237 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: 2.615 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -289.102827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.102827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.102827 (E_RNA) where: Base-Base interactions energy: -195.580 where: short stacking energy: -82.468 Base-Backbone interact. energy: -0.242 local terms energy: -93.280844 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -22.492 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: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -277.511767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.511767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.511767 (E_RNA) where: Base-Base interactions energy: -186.397 where: short stacking energy: -78.807 Base-Backbone interact. energy: -0.128 local terms energy: -90.987166 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -15.741 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -276.695570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.695570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.695570 (E_RNA) where: Base-Base interactions energy: -189.319 where: short stacking energy: -78.399 Base-Backbone interact. energy: 0.880 local terms energy: -88.256309 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -26.163 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: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -260.423872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.423872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.423872 (E_RNA) where: Base-Base interactions energy: -178.664 where: short stacking energy: -75.244 Base-Backbone interact. energy: -0.379 local terms energy: -81.380120 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -19.378 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: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -264.016520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.016520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.016520 (E_RNA) where: Base-Base interactions energy: -183.773 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.041 local terms energy: -80.201999 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -23.806 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: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -257.094609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.094609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.094609 (E_RNA) where: Base-Base interactions energy: -174.352 where: short stacking energy: -72.352 Base-Backbone interact. energy: -0.011 local terms energy: -82.731530 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -23.477 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -232.629494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.629494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.629494 (E_RNA) where: Base-Base interactions energy: -159.305 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.277 local terms energy: -73.047207 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -18.264 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: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -238.957647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.957647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.957647 (E_RNA) where: Base-Base interactions energy: -168.297 where: short stacking energy: -67.859 Base-Backbone interact. energy: -0.103 local terms energy: -70.558079 where: bonds (distance) C4'-P energy: -5.566 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -18.595 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: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -91.400908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.400908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.400908 (E_RNA) where: Base-Base interactions energy: -33.797 where: short stacking energy: -34.245 Base-Backbone interact. energy: -0.099 local terms energy: -57.504476 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -2.675 tors. eta vs tors. theta energy: -4.640 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: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -94.504175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.504175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.504175 (E_RNA) where: Base-Base interactions energy: -41.168 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.593 local terms energy: -52.743190 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -0.051 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: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -276.013469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.013469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.013469 (E_RNA) where: Base-Base interactions energy: -188.418 where: short stacking energy: -81.577 Base-Backbone interact. energy: -0.580 local terms energy: -87.014744 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -23.659 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: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -275.987544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.987544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.987544 (E_RNA) where: Base-Base interactions energy: -184.533 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.018 local terms energy: -91.436181 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -25.555 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -276.121235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.121235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.121235 (E_RNA) where: Base-Base interactions energy: -191.607 where: short stacking energy: -82.598 Base-Backbone interact. energy: 1.837 local terms energy: -86.350902 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -22.463 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -263.367860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.367860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.367860 (E_RNA) where: Base-Base interactions energy: -176.345 where: short stacking energy: -73.496 Base-Backbone interact. energy: -0.073 local terms energy: -86.950087 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -23.156 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -262.521767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.521767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.521767 (E_RNA) where: Base-Base interactions energy: -181.721 where: short stacking energy: -68.174 Base-Backbone interact. energy: -0.525 local terms energy: -80.275849 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -22.187 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: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -255.471733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.471733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.471733 (E_RNA) where: Base-Base interactions energy: -177.110 where: short stacking energy: -71.379 Base-Backbone interact. energy: -0.030 local terms energy: -78.332039 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -8.655 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -241.541283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.541283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.541283 (E_RNA) where: Base-Base interactions energy: -159.871 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.018 local terms energy: -81.652271 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -19.466 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -232.149620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.149620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.149620 (E_RNA) where: Base-Base interactions energy: -152.155 where: short stacking energy: -65.563 Base-Backbone interact. energy: 0.215 local terms energy: -80.209885 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -20.746 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: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -110.304409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.304409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.304409 (E_RNA) where: Base-Base interactions energy: -41.621 where: short stacking energy: -39.741 Base-Backbone interact. energy: -0.115 local terms energy: -68.568275 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -9.456 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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -82.387436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.387436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.387436 (E_RNA) where: Base-Base interactions energy: -23.624 where: short stacking energy: -19.538 Base-Backbone interact. energy: -0.442 local terms energy: -58.321145 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: 0.075 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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -276.647246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.647246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.647246 (E_RNA) where: Base-Base interactions energy: -189.678 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.022 local terms energy: -86.947758 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -19.086 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: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -277.495061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.495061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.495061 (E_RNA) where: Base-Base interactions energy: -187.275 where: short stacking energy: -77.613 Base-Backbone interact. energy: 0.029 local terms energy: -90.249532 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -26.277 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -267.658948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.658948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.658948 (E_RNA) where: Base-Base interactions energy: -184.059 where: short stacking energy: -77.674 Base-Backbone interact. energy: -0.302 local terms energy: -83.297706 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -12.061 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: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -269.324042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.324042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.324042 (E_RNA) where: Base-Base interactions energy: -186.003 where: short stacking energy: -69.779 Base-Backbone interact. energy: -0.497 local terms energy: -82.823323 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -266.777913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.777913 (E_RNA) where: Base-Base interactions energy: -182.535 where: short stacking energy: -76.800 Base-Backbone interact. energy: 0.899 local terms energy: -85.141616 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -18.850 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: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -256.978892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.978892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.978892 (E_RNA) where: Base-Base interactions energy: -175.344 where: short stacking energy: -74.360 Base-Backbone interact. energy: -0.011 local terms energy: -81.623646 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -22.221 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -246.403056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.403056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.403056 (E_RNA) where: Base-Base interactions energy: -174.542 where: short stacking energy: -64.765 Base-Backbone interact. energy: -0.188 local terms energy: -71.673451 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -8.873 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: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -216.799097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.799097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.799097 (E_RNA) where: Base-Base interactions energy: -143.896 where: short stacking energy: -54.615 Base-Backbone interact. energy: -0.379 local terms energy: -72.523925 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -16.253 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: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -82.709280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.709280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.709280 (E_RNA) where: Base-Base interactions energy: -35.203 where: short stacking energy: -30.329 Base-Backbone interact. energy: -0.387 local terms energy: -47.119178 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -8.594 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -7.081 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -78.998590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.998590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.998590 (E_RNA) where: Base-Base interactions energy: -30.662 where: short stacking energy: -31.159 Base-Backbone interact. energy: -0.310 local terms energy: -48.027326 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -1.693 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: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -279.030661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.030661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.030661 (E_RNA) where: Base-Base interactions energy: -187.374 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.015 local terms energy: -91.641834 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -25.047 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: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -274.369458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.369458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.369458 (E_RNA) where: Base-Base interactions energy: -188.163 where: short stacking energy: -79.300 Base-Backbone interact. energy: -0.082 local terms energy: -86.124345 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -271.960642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.960642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.960642 (E_RNA) where: Base-Base interactions energy: -189.894 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.049 local terms energy: -82.017222 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -21.727 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -262.736462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.736462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.736462 (E_RNA) where: Base-Base interactions energy: -178.261 where: short stacking energy: -81.743 Base-Backbone interact. energy: -0.526 local terms energy: -83.948671 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -22.927 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -247.111308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.111308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.111308 (E_RNA) where: Base-Base interactions energy: -167.241 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.029 local terms energy: -79.841777 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -12.525 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -233.986264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.986264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.986264 (E_RNA) where: Base-Base interactions energy: -166.921 where: short stacking energy: -68.822 Base-Backbone interact. energy: -0.245 local terms energy: -66.820342 where: bonds (distance) C4'-P energy: -7.022 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -19.186 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -241.526227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.526227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.526227 (E_RNA) where: Base-Base interactions energy: -164.707 where: short stacking energy: -58.124 Base-Backbone interact. energy: -0.201 local terms energy: -76.618077 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -15.732 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -194.805030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.805030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.805030 (E_RNA) where: Base-Base interactions energy: -131.050 where: short stacking energy: -57.759 Base-Backbone interact. energy: -0.007 local terms energy: -63.748576 where: bonds (distance) C4'-P energy: -9.297 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -12.276 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -84.793468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.793468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.793468 (E_RNA) where: Base-Base interactions energy: -31.503 where: short stacking energy: -29.935 Base-Backbone interact. energy: -0.411 local terms energy: -52.878759 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -1.128 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: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -80.851863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.851863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.851863 (E_RNA) where: Base-Base interactions energy: -32.393 where: short stacking energy: -29.036 Base-Backbone interact. energy: -0.057 local terms energy: -48.402322 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -1.121 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -294.769946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.769946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.769946 (E_RNA) where: Base-Base interactions energy: -198.202 where: short stacking energy: -83.077 Base-Backbone interact. energy: -0.365 local terms energy: -96.202800 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -276.483047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.483047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.483047 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -71.614 Base-Backbone interact. energy: -0.652 local terms energy: -87.031742 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -23.736 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -264.939683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.939683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.939683 (E_RNA) where: Base-Base interactions energy: -181.721 where: short stacking energy: -77.509 Base-Backbone interact. energy: 0.017 local terms energy: -83.235596 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -11.170 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: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -253.274697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.274697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.274697 (E_RNA) where: Base-Base interactions energy: -171.128 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.070 local terms energy: -82.076366 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -19.115 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -241.755401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.755401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.755401 (E_RNA) where: Base-Base interactions energy: -161.783 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.222 local terms energy: -79.750967 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -16.905 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: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -234.467733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.467733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.467733 (E_RNA) where: Base-Base interactions energy: -162.804 where: short stacking energy: -70.374 Base-Backbone interact. energy: -0.079 local terms energy: -71.585121 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -5.724 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -258.543540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.543540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.543540 (E_RNA) where: Base-Base interactions energy: -172.276 where: short stacking energy: -66.723 Base-Backbone interact. energy: -0.107 local terms energy: -86.160420 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -20.579 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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -170.472177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.472177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.472177 (E_RNA) where: Base-Base interactions energy: -104.274 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.003 local terms energy: -66.194842 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -11.686 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: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -78.188293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.188293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.188293 (E_RNA) where: Base-Base interactions energy: -34.888 where: short stacking energy: -10.040 Base-Backbone interact. energy: -0.644 local terms energy: -42.655872 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: 4.231 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: 417 Temperature: 1.350000 Total energy: -85.962479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.962479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.962479 (E_RNA) where: Base-Base interactions energy: -30.275 where: short stacking energy: -24.052 Base-Backbone interact. energy: -0.095 local terms energy: -55.592919 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -4.911 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -280.678761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.678761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.678761 (E_RNA) where: Base-Base interactions energy: -193.022 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.292 local terms energy: -87.364840 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -22.120 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: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -272.601545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.601545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.601545 (E_RNA) where: Base-Base interactions energy: -188.579 where: short stacking energy: -74.974 Base-Backbone interact. energy: -0.001 local terms energy: -84.020872 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -22.696 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: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -267.881239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.881239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.881239 (E_RNA) where: Base-Base interactions energy: -182.055 where: short stacking energy: -72.219 Base-Backbone interact. energy: -0.964 local terms energy: -84.861814 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -24.831 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: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -247.741598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.741598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.741598 (E_RNA) where: Base-Base interactions energy: -164.666 where: short stacking energy: -69.537 Base-Backbone interact. energy: -0.010 local terms energy: -83.065161 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -17.850 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -242.942073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.942073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.942073 (E_RNA) where: Base-Base interactions energy: -165.565 where: short stacking energy: -67.580 Base-Backbone interact. energy: -0.168 local terms energy: -77.209615 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -12.274 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: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -245.745837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.745837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.745837 (E_RNA) where: Base-Base interactions energy: -164.958 where: short stacking energy: -71.503 Base-Backbone interact. energy: -0.086 local terms energy: -80.701574 where: bonds (distance) C4'-P energy: -10.763 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -23.768 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: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -227.868046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.868046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.868046 (E_RNA) where: Base-Base interactions energy: -150.777 where: short stacking energy: -62.090 Base-Backbone interact. energy: -0.155 local terms energy: -76.935431 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -19.092 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -200.498580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.498580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.498580 (E_RNA) where: Base-Base interactions energy: -140.434 where: short stacking energy: -51.121 Base-Backbone interact. energy: -0.200 local terms energy: -59.865412 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -8.680 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: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -80.387513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.387513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.387513 (E_RNA) where: Base-Base interactions energy: -39.934 where: short stacking energy: -27.386 Base-Backbone interact. energy: -0.815 local terms energy: -39.638927 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -10.874 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -0.813 tors. eta vs tors. theta energy: 1.046 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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -86.426075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.426075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.426075 (E_RNA) where: Base-Base interactions energy: -33.162 where: short stacking energy: -32.841 Base-Backbone interact. energy: -0.357 local terms energy: -52.906773 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -6.202 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: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -276.011991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.011991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.011991 (E_RNA) where: Base-Base interactions energy: -191.572 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.006 local terms energy: -84.433531 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -11.511 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: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -283.243147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.243147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.243147 (E_RNA) where: Base-Base interactions energy: -196.331 where: short stacking energy: -84.565 Base-Backbone interact. energy: 0.561 local terms energy: -87.472549 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -24.902 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -274.889315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.889315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.889315 (E_RNA) where: Base-Base interactions energy: -185.413 where: short stacking energy: -79.137 Base-Backbone interact. energy: -0.002 local terms energy: -89.474748 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -23.774 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: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -240.939421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.939421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.939421 (E_RNA) where: Base-Base interactions energy: -168.196 where: short stacking energy: -61.237 Base-Backbone interact. energy: -0.161 local terms energy: -72.581979 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -11.178 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: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -256.241773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.241773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.241773 (E_RNA) where: Base-Base interactions energy: -171.195 where: short stacking energy: -65.638 Base-Backbone interact. energy: -0.170 local terms energy: -84.877399 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -17.332 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: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -249.078777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.078777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.078777 (E_RNA) where: Base-Base interactions energy: -173.847 where: short stacking energy: -59.917 Base-Backbone interact. energy: -0.131 local terms energy: -75.100483 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -20.638 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -239.882691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.882691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.882691 (E_RNA) where: Base-Base interactions energy: -162.155 where: short stacking energy: -69.390 Base-Backbone interact. energy: -0.006 local terms energy: -77.721951 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -17.611 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: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -234.307164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.307164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.307164 (E_RNA) where: Base-Base interactions energy: -154.709 where: short stacking energy: -73.207 Base-Backbone interact. energy: -0.076 local terms energy: -79.521844 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -22.300 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: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -102.638312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.638312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.638312 (E_RNA) where: Base-Base interactions energy: -48.609 where: short stacking energy: -42.809 Base-Backbone interact. energy: -0.475 local terms energy: -53.554633 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -1.703 tors. eta vs tors. theta energy: -9.937 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: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -87.765557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.765557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.765557 (E_RNA) where: Base-Base interactions energy: -41.954 where: short stacking energy: -32.403 Base-Backbone interact. energy: 4.581 local terms energy: -50.392395 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -4.760 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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -275.172026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.172026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.172026 (E_RNA) where: Base-Base interactions energy: -189.984 where: short stacking energy: -67.995 Base-Backbone interact. energy: -0.111 local terms energy: -85.077438 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -23.684 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -270.198509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.198509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.198509 (E_RNA) where: Base-Base interactions energy: -187.340 where: short stacking energy: -73.976 Base-Backbone interact. energy: -0.011 local terms energy: -82.847786 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -22.372 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -259.467263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.467263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.467263 (E_RNA) where: Base-Base interactions energy: -185.418 where: short stacking energy: -70.099 Base-Backbone interact. energy: -0.039 local terms energy: -74.010742 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -10.602 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -10.039 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -269.970470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.970470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.970470 (E_RNA) where: Base-Base interactions energy: -181.608 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.027 local terms energy: -88.335593 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -21.705 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: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -256.691249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.691249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.691249 (E_RNA) where: Base-Base interactions energy: -169.865 where: short stacking energy: -72.707 Base-Backbone interact. energy: -0.036 local terms energy: -86.790215 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -23.520 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: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -230.840305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.840305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.840305 (E_RNA) where: Base-Base interactions energy: -163.317 where: short stacking energy: -61.290 Base-Backbone interact. energy: -0.076 local terms energy: -67.446620 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -17.967 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: 420 Temperature: 1.200000 Total energy: -238.602402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.602402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.602402 (E_RNA) where: Base-Base interactions energy: -157.800 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.719 local terms energy: -80.082925 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -25.105 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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -229.859887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.859887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.859887 (E_RNA) where: Base-Base interactions energy: -160.700 where: short stacking energy: -63.659 Base-Backbone interact. energy: -0.460 local terms energy: -68.699774 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -8.793 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: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -93.788279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.788279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.788279 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -26.705 Base-Backbone interact. energy: -0.167 local terms energy: -59.151180 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -2.171 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: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -76.832747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.832747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.832747 (E_RNA) where: Base-Base interactions energy: -21.208 where: short stacking energy: -20.219 Base-Backbone interact. energy: 0.822 local terms energy: -56.446575 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -5.981 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -272.670741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.670741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.670741 (E_RNA) where: Base-Base interactions energy: -184.110 where: short stacking energy: -71.968 Base-Backbone interact. energy: -0.111 local terms energy: -88.449640 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -22.274 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: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -269.465043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.465043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.465043 (E_RNA) where: Base-Base interactions energy: -184.387 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.245 local terms energy: -84.833286 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -22.823 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: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -271.171193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.171193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.171193 (E_RNA) where: Base-Base interactions energy: -189.620 where: short stacking energy: -78.117 Base-Backbone interact. energy: 2.325 local terms energy: -83.877187 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -22.708 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -265.597748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.597748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.597748 (E_RNA) where: Base-Base interactions energy: -186.473 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.059 local terms energy: -79.065581 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.826 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -248.070349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.070349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.070349 (E_RNA) where: Base-Base interactions energy: -179.280 where: short stacking energy: -67.541 Base-Backbone interact. energy: -0.010 local terms energy: -68.781149 where: bonds (distance) C4'-P energy: -9.947 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -17.657 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -249.088770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.088770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.088770 (E_RNA) where: Base-Base interactions energy: -169.012 where: short stacking energy: -66.874 Base-Backbone interact. energy: -0.243 local terms energy: -79.834620 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -13.670 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -230.209293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.209293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.209293 (E_RNA) where: Base-Base interactions energy: -157.939 where: short stacking energy: -63.850 Base-Backbone interact. energy: -0.009 local terms energy: -72.261463 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -11.253 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -240.653249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.653249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.653249 (E_RNA) where: Base-Base interactions energy: -176.102 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.297 local terms energy: -64.254086 where: bonds (distance) C4'-P energy: -6.337 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -18.517 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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -92.960761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.960761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.960761 (E_RNA) where: Base-Base interactions energy: -37.559 where: short stacking energy: -33.886 Base-Backbone interact. energy: -0.067 local terms energy: -55.335503 where: bonds (distance) C4'-P energy: -5.247 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -11.280 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -88.160911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.160911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.160911 (E_RNA) where: Base-Base interactions energy: -30.708 where: short stacking energy: -26.702 Base-Backbone interact. energy: -0.018 local terms energy: -57.435065 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -6.381 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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -279.808837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.808837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.808837 (E_RNA) where: Base-Base interactions energy: -189.425 where: short stacking energy: -77.571 Base-Backbone interact. energy: -0.590 local terms energy: -89.794029 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -15.138 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: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -278.820948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.820948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.820948 (E_RNA) where: Base-Base interactions energy: -195.992 where: short stacking energy: -75.737 Base-Backbone interact. energy: -0.014 local terms energy: -82.815084 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -19.563 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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -271.264998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.264998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.264998 (E_RNA) where: Base-Base interactions energy: -187.480 where: short stacking energy: -76.875 Base-Backbone interact. energy: 0.159 local terms energy: -83.944420 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -21.935 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: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -254.750355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.750355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.750355 (E_RNA) where: Base-Base interactions energy: -171.032 where: short stacking energy: -65.896 Base-Backbone interact. energy: -0.008 local terms energy: -83.709873 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -19.908 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -254.744527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.744527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.744527 (E_RNA) where: Base-Base interactions energy: -173.117 where: short stacking energy: -64.553 Base-Backbone interact. energy: -0.040 local terms energy: -81.586971 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -19.340 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -240.528576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.528576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.528576 (E_RNA) where: Base-Base interactions energy: -164.600 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.095 local terms energy: -75.833941 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -19.996 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -260.828087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.828087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.828087 (E_RNA) where: Base-Base interactions energy: -177.131 where: short stacking energy: -66.460 Base-Backbone interact. energy: -1.058 local terms energy: -82.639558 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -23.414 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -237.241000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.241000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.241000 (E_RNA) where: Base-Base interactions energy: -170.267 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.141 local terms energy: -66.833493 where: bonds (distance) C4'-P energy: -8.600 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -21.798 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: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -98.667128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.667128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.667128 (E_RNA) where: Base-Base interactions energy: -33.599 where: short stacking energy: -33.599 Base-Backbone interact. energy: -0.127 local terms energy: -64.940912 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -4.932 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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -87.712927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.712927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.712927 (E_RNA) where: Base-Base interactions energy: -37.442 where: short stacking energy: -37.011 Base-Backbone interact. energy: -0.103 local terms energy: -50.168433 where: bonds (distance) C4'-P energy: -8.871 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -13.060 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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -283.023560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.023560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.023560 (E_RNA) where: Base-Base interactions energy: -191.415 where: short stacking energy: -79.505 Base-Backbone interact. energy: -0.002 local terms energy: -91.606929 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -24.115 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: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -281.811110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.811110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.811110 (E_RNA) where: Base-Base interactions energy: -201.251 where: short stacking energy: -81.927 Base-Backbone interact. energy: -0.596 local terms energy: -79.964315 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -26.953 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -273.392501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.392501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.392501 (E_RNA) where: Base-Base interactions energy: -192.092 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.018 local terms energy: -81.282712 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -23.122 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: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -262.229594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.229594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.229594 (E_RNA) where: Base-Base interactions energy: -179.986 where: short stacking energy: -62.897 Base-Backbone interact. energy: -0.053 local terms energy: -82.190958 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -11.970 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: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -240.791344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.791344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.791344 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -61.785 Base-Backbone interact. energy: -0.438 local terms energy: -80.606810 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -17.501 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: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -223.094494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.094494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.094494 (E_RNA) where: Base-Base interactions energy: -156.817 where: short stacking energy: -61.505 Base-Backbone interact. energy: 1.127 local terms energy: -67.404264 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -16.290 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -235.652842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.652842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.652842 (E_RNA) where: Base-Base interactions energy: -158.069 where: short stacking energy: -57.403 Base-Backbone interact. energy: -0.074 local terms energy: -77.509656 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -19.100 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -214.169043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.169043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.169043 (E_RNA) where: Base-Base interactions energy: -142.889 where: short stacking energy: -63.253 Base-Backbone interact. energy: -0.355 local terms energy: -70.925684 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.890 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -86.042831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.042831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.042831 (E_RNA) where: Base-Base interactions energy: -31.759 where: short stacking energy: -31.759 Base-Backbone interact. energy: -0.102 local terms energy: -54.182084 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -2.720 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -79.617301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.617301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.617301 (E_RNA) where: Base-Base interactions energy: -27.387 where: short stacking energy: -22.276 Base-Backbone interact. energy: 0.081 local terms energy: -52.310996 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: 0.543 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -284.281844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.281844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.281844 (E_RNA) where: Base-Base interactions energy: -195.908 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.031 local terms energy: -88.342885 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -27.457 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: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -267.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.984460 (E_RNA) where: Base-Base interactions energy: -185.190 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.732 local terms energy: -82.061846 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -9.626 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: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -270.431274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.431274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.431274 (E_RNA) where: Base-Base interactions energy: -181.369 where: short stacking energy: -77.248 Base-Backbone interact. energy: -0.414 local terms energy: -88.648439 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -23.799 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -246.773760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.773760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.773760 (E_RNA) where: Base-Base interactions energy: -165.909 where: short stacking energy: -70.833 Base-Backbone interact. energy: -0.016 local terms energy: -80.849460 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -22.197 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: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -247.467072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.467072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.467072 (E_RNA) where: Base-Base interactions energy: -170.155 where: short stacking energy: -69.449 Base-Backbone interact. energy: -0.101 local terms energy: -77.210557 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -15.573 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -236.354270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.354270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.354270 (E_RNA) where: Base-Base interactions energy: -161.809 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.062 local terms energy: -74.483184 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -21.330 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: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -242.074600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.074600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.074600 (E_RNA) where: Base-Base interactions energy: -168.522 where: short stacking energy: -69.656 Base-Backbone interact. energy: 0.047 local terms energy: -73.599473 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -12.043 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: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -232.287067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.287067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.287067 (E_RNA) where: Base-Base interactions energy: -154.959 where: short stacking energy: -63.431 Base-Backbone interact. energy: -0.701 local terms energy: -76.627848 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -13.224 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: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -91.926297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.926297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.926297 (E_RNA) where: Base-Base interactions energy: -30.112 where: short stacking energy: -30.112 Base-Backbone interact. energy: -0.359 local terms energy: -61.455454 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -4.007 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -82.910391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.910391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.910391 (E_RNA) where: Base-Base interactions energy: -23.494 where: short stacking energy: -22.092 Base-Backbone interact. energy: -0.149 local terms energy: -59.267279 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -11.297 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -283.358514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.358514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.358514 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -81.604 Base-Backbone interact. energy: -0.575 local terms energy: -85.915308 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.901 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -275.019512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.019512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.019512 (E_RNA) where: Base-Base interactions energy: -190.709 where: short stacking energy: -82.841 Base-Backbone interact. energy: -0.068 local terms energy: -84.242448 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -12.004 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: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -266.780947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.780947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.780947 (E_RNA) where: Base-Base interactions energy: -187.683 where: short stacking energy: -77.040 Base-Backbone interact. energy: -0.009 local terms energy: -79.089532 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -22.222 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: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -263.843131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.843131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.843131 (E_RNA) where: Base-Base interactions energy: -179.662 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.121 local terms energy: -84.060019 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -24.073 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: 425 Temperature: 1.100000 Total energy: -270.547400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.547400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.547400 (E_RNA) where: Base-Base interactions energy: -180.918 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.171 local terms energy: -89.458821 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -23.894 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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -258.769009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.769009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.769009 (E_RNA) where: Base-Base interactions energy: -173.178 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.002 local terms energy: -85.588735 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -21.997 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -243.566382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.566382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.566382 (E_RNA) where: Base-Base interactions energy: -171.418 where: short stacking energy: -63.795 Base-Backbone interact. energy: -0.119 local terms energy: -72.029721 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -18.606 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: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -230.383425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.383425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.383425 (E_RNA) where: Base-Base interactions energy: -160.554 where: short stacking energy: -67.588 Base-Backbone interact. energy: -0.302 local terms energy: -69.527692 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -10.933 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -98.704475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.704475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.704475 (E_RNA) where: Base-Base interactions energy: -45.845 where: short stacking energy: -21.553 Base-Backbone interact. energy: -0.372 local terms energy: -52.488106 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: 5.331 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: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -83.843041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.843041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.843041 (E_RNA) where: Base-Base interactions energy: -40.887 where: short stacking energy: -16.938 Base-Backbone interact. energy: 3.299 local terms energy: -46.255283 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: 6.165 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: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -290.751528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.751528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.751528 (E_RNA) where: Base-Base interactions energy: -205.637 where: short stacking energy: -87.435 Base-Backbone interact. energy: -0.123 local terms energy: -84.991783 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -24.627 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: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -275.347693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.347693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.347693 (E_RNA) where: Base-Base interactions energy: -190.165 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.080 local terms energy: -85.102662 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -24.000 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -274.324433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.324433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.324433 (E_RNA) where: Base-Base interactions energy: -185.510 where: short stacking energy: -78.794 Base-Backbone interact. energy: -0.006 local terms energy: -88.808663 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -22.288 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: 426 Temperature: 1.050000 Total energy: -258.617750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.617750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.617750 (E_RNA) where: Base-Base interactions energy: -174.905 where: short stacking energy: -70.562 Base-Backbone interact. energy: -1.384 local terms energy: -82.329400 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -26.064 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -264.526321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.526321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.526321 (E_RNA) where: Base-Base interactions energy: -175.188 where: short stacking energy: -69.420 Base-Backbone interact. energy: -0.010 local terms energy: -89.328635 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -24.630 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -245.868485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.868485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.868485 (E_RNA) where: Base-Base interactions energy: -168.205 where: short stacking energy: -69.510 Base-Backbone interact. energy: 0.117 local terms energy: -77.780597 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -22.724 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: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -244.215762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.215762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.215762 (E_RNA) where: Base-Base interactions energy: -166.320 where: short stacking energy: -70.514 Base-Backbone interact. energy: -0.005 local terms energy: -77.890555 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -16.069 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: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -235.575494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.575494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.575494 (E_RNA) where: Base-Base interactions energy: -160.555 where: short stacking energy: -70.772 Base-Backbone interact. energy: -0.075 local terms energy: -74.946004 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -19.867 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: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -90.130573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.130573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.130573 (E_RNA) where: Base-Base interactions energy: -34.705 where: short stacking energy: -31.651 Base-Backbone interact. energy: -0.260 local terms energy: -55.165303 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -7.082 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -106.729653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.729653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.729653 (E_RNA) where: Base-Base interactions energy: -53.798 where: short stacking energy: -25.911 Base-Backbone interact. energy: -0.181 local terms energy: -52.750738 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -4.643 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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -287.675879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675879 (E_RNA) where: Base-Base interactions energy: -196.166 where: short stacking energy: -78.867 Base-Backbone interact. energy: -0.007 local terms energy: -91.502941 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -24.105 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: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -281.731892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.731892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.731892 (E_RNA) where: Base-Base interactions energy: -196.105 where: short stacking energy: -79.042 Base-Backbone interact. energy: -0.245 local terms energy: -85.382091 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -23.558 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -275.736357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.736357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.736357 (E_RNA) where: Base-Base interactions energy: -195.023 where: short stacking energy: -80.948 Base-Backbone interact. energy: -0.411 local terms energy: -80.302053 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -21.571 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -252.097163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.097163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.097163 (E_RNA) where: Base-Base interactions energy: -172.269 where: short stacking energy: -72.343 Base-Backbone interact. energy: 1.927 local terms energy: -81.755200 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -11.347 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -268.758229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.758229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.758229 (E_RNA) where: Base-Base interactions energy: -184.139 where: short stacking energy: -73.711 Base-Backbone interact. energy: -0.017 local terms energy: -84.601859 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -24.240 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: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -241.296042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.296042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.296042 (E_RNA) where: Base-Base interactions energy: -173.939 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.012 local terms energy: -67.345718 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -19.239 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -229.356423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.356423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.356423 (E_RNA) where: Base-Base interactions energy: -163.377 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.010 local terms energy: -65.970126 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -20.843 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -238.941344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.941344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.941344 (E_RNA) where: Base-Base interactions energy: -161.041 where: short stacking energy: -66.036 Base-Backbone interact. energy: -0.010 local terms energy: -77.889950 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -20.151 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: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -79.460317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.460317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.460317 (E_RNA) where: Base-Base interactions energy: -34.598 where: short stacking energy: -19.113 Base-Backbone interact. energy: -0.301 local terms energy: -44.561388 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -1.726 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -79.309778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.309778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.309778 (E_RNA) where: Base-Base interactions energy: -26.276 where: short stacking energy: -23.278 Base-Backbone interact. energy: -0.154 local terms energy: -52.879793 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -6.970 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: 1.669 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -280.983127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.983127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.983127 (E_RNA) where: Base-Base interactions energy: -191.443 where: short stacking energy: -77.163 Base-Backbone interact. energy: -0.119 local terms energy: -89.420320 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -24.630 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -277.483988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.483988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.483988 (E_RNA) where: Base-Base interactions energy: -190.352 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.097 local terms energy: -87.035087 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -22.403 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: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -278.641389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.641389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.641389 (E_RNA) where: Base-Base interactions energy: -191.637 where: short stacking energy: -74.800 Base-Backbone interact. energy: 0.105 local terms energy: -87.109393 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -22.728 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: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -266.264177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.264177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.264177 (E_RNA) where: Base-Base interactions energy: -185.196 where: short stacking energy: -75.812 Base-Backbone interact. energy: -0.054 local terms energy: -81.014154 where: bonds (distance) C4'-P energy: -8.306 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -24.491 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: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -264.642978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.642978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.642978 (E_RNA) where: Base-Base interactions energy: -185.693 where: short stacking energy: -70.515 Base-Backbone interact. energy: -0.643 local terms energy: -78.307220 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -24.293 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: 428 Temperature: 1.150000 Total energy: -252.046416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.046416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.046416 (E_RNA) where: Base-Base interactions energy: -168.129 where: short stacking energy: -72.425 Base-Backbone interact. energy: -0.071 local terms energy: -83.845695 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -9.944 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: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -247.415361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.415361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.415361 (E_RNA) where: Base-Base interactions energy: -160.687 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.469 local terms energy: -86.258835 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -18.257 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -222.473984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.473984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473984 (E_RNA) where: Base-Base interactions energy: -148.595 where: short stacking energy: -56.639 Base-Backbone interact. energy: -0.674 local terms energy: -73.205513 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -14.844 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: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -137.313461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.313461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.313461 (E_RNA) where: Base-Base interactions energy: -80.133 where: short stacking energy: -47.420 Base-Backbone interact. energy: -0.022 local terms energy: -57.158400 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -2.094 tors. eta vs tors. theta energy: -15.084 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: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -82.458374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.458374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.458374 (E_RNA) where: Base-Base interactions energy: -28.305 where: short stacking energy: -21.170 Base-Backbone interact. energy: -0.403 local terms energy: -53.750295 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: 0.792 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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -285.397666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.397666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.397666 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -80.406 Base-Backbone interact. energy: -0.051 local terms energy: -90.394707 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -14.164 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: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -276.881704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.881704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.881704 (E_RNA) where: Base-Base interactions energy: -191.473 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.003 local terms energy: -85.405673 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -9.524 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -272.153458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.153458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.153458 (E_RNA) where: Base-Base interactions energy: -184.271 where: short stacking energy: -74.204 Base-Backbone interact. energy: -0.125 local terms energy: -87.756920 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -12.857 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -277.001568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.001568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.001568 (E_RNA) where: Base-Base interactions energy: -189.106 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.074 local terms energy: -87.821090 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -24.394 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -254.549415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.549415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.549415 (E_RNA) where: Base-Base interactions energy: -168.327 where: short stacking energy: -67.289 Base-Backbone interact. energy: -0.031 local terms energy: -86.191398 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -21.580 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: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -250.528975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.528975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.528975 (E_RNA) where: Base-Base interactions energy: -177.987 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.080 local terms energy: -72.462054 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -11.097 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -20.475 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: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -253.279473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.279473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.279473 (E_RNA) where: Base-Base interactions energy: -177.424 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.057 local terms energy: -75.798492 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -23.477 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: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -143.838280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.838280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.838280 (E_RNA) where: Base-Base interactions energy: -94.422 where: short stacking energy: -48.714 Base-Backbone interact. energy: 0.110 local terms energy: -49.526412 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -1.809 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -9.936 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: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -222.421051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.421051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.421051 (E_RNA) where: Base-Base interactions energy: -157.922 where: short stacking energy: -57.247 Base-Backbone interact. energy: -0.382 local terms energy: -64.117647 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -6.561 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: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -85.064812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.064812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.064812 (E_RNA) where: Base-Base interactions energy: -31.674 where: short stacking energy: -20.471 Base-Backbone interact. energy: -0.661 local terms energy: -52.729571 where: bonds (distance) C4'-P energy: -7.230 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -13.182 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -276.651316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.651316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.651316 (E_RNA) where: Base-Base interactions energy: -185.978 where: short stacking energy: -76.222 Base-Backbone interact. energy: -0.009 local terms energy: -90.664210 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -23.105 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: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -277.838969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.838969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.838969 (E_RNA) where: Base-Base interactions energy: -191.358 where: short stacking energy: -81.255 Base-Backbone interact. energy: -0.009 local terms energy: -86.471165 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -19.514 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -264.614542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.614542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.614542 (E_RNA) where: Base-Base interactions energy: -178.726 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.378 local terms energy: -85.510340 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -25.401 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -258.030443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.030443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.030443 (E_RNA) where: Base-Base interactions energy: -178.659 where: short stacking energy: -71.036 Base-Backbone interact. energy: -0.084 local terms energy: -79.287206 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -21.119 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: 430 Temperature: 1.100000 Total energy: -251.072055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.072055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.072055 (E_RNA) where: Base-Base interactions energy: -180.271 where: short stacking energy: -66.167 Base-Backbone interact. energy: -0.390 local terms energy: -70.411275 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -18.142 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -238.389497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.389497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.389497 (E_RNA) where: Base-Base interactions energy: -159.562 where: short stacking energy: -56.097 Base-Backbone interact. energy: -0.076 local terms energy: -78.751745 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -18.124 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: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -232.674851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.674851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.674851 (E_RNA) where: Base-Base interactions energy: -171.319 where: short stacking energy: -69.559 Base-Backbone interact. energy: 0.414 local terms energy: -61.770035 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -2.750 tors. eta vs tors. theta energy: -16.223 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: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -172.274321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.274321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.274321 (E_RNA) where: Base-Base interactions energy: -111.613 where: short stacking energy: -49.409 Base-Backbone interact. energy: -0.175 local terms energy: -60.485788 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -4.810 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: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -235.508591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.508591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.508591 (E_RNA) where: Base-Base interactions energy: -160.689 where: short stacking energy: -67.980 Base-Backbone interact. energy: -0.132 local terms energy: -74.687606 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -19.941 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: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -82.410185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.410185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.410185 (E_RNA) where: Base-Base interactions energy: -29.998 where: short stacking energy: -25.145 Base-Backbone interact. energy: 0.175 local terms energy: -52.587381 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -11.387 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -279.469350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.469350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.469350 (E_RNA) where: Base-Base interactions energy: -190.784 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.698 local terms energy: -87.987505 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -24.713 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -263.656921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.656921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.656921 (E_RNA) where: Base-Base interactions energy: -178.363 where: short stacking energy: -74.969 Base-Backbone interact. energy: -0.015 local terms energy: -85.279009 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -18.007 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -264.527756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.527756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.527756 (E_RNA) where: Base-Base interactions energy: -182.651 where: short stacking energy: -68.377 Base-Backbone interact. energy: -0.052 local terms energy: -81.824762 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -19.192 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -260.417514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.417514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.417514 (E_RNA) where: Base-Base interactions energy: -188.378 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.039 local terms energy: -72.000217 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -19.016 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -249.975754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.975754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.975754 (E_RNA) where: Base-Base interactions energy: -175.757 where: short stacking energy: -65.583 Base-Backbone interact. energy: -0.606 local terms energy: -73.611892 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -3.362 tors. eta vs tors. theta energy: -17.335 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -236.793417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.793417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.793417 (E_RNA) where: Base-Base interactions energy: -170.996 where: short stacking energy: -65.046 Base-Backbone interact. energy: -0.447 local terms energy: -65.349980 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -12.823 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -234.994995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.994995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.994995 (E_RNA) where: Base-Base interactions energy: -154.496 where: short stacking energy: -62.807 Base-Backbone interact. energy: -0.671 local terms energy: -79.827854 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -19.594 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: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -243.139077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.139077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.139077 (E_RNA) where: Base-Base interactions energy: -168.458 where: short stacking energy: -70.066 Base-Backbone interact. energy: 0.906 local terms energy: -75.587000 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -19.849 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -157.763296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.763296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.763296 (E_RNA) where: Base-Base interactions energy: -105.270 where: short stacking energy: -46.122 Base-Backbone interact. energy: -0.162 local terms energy: -52.331717 where: bonds (distance) C4'-P energy: -8.282 bonds (distance) P-C4' energy: -7.376 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -11.721 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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -75.631517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.631517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.631517 (E_RNA) where: Base-Base interactions energy: -35.757 where: short stacking energy: -23.955 Base-Backbone interact. energy: -1.364 local terms energy: -38.509722 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -7.405 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -0.409 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: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -293.083563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.083563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.083563 (E_RNA) where: Base-Base interactions energy: -197.163 where: short stacking energy: -84.128 Base-Backbone interact. energy: -0.001 local terms energy: -95.918982 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -27.993 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: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -271.262333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.262333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.262333 (E_RNA) where: Base-Base interactions energy: -186.061 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.136 local terms energy: -85.065402 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -22.423 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: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -278.694932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.694932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.694932 (E_RNA) where: Base-Base interactions energy: -201.515 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.065 local terms energy: -77.115406 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -21.762 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -267.191899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.191899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.191899 (E_RNA) where: Base-Base interactions energy: -183.207 where: short stacking energy: -68.783 Base-Backbone interact. energy: 0.807 local terms energy: -84.791787 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -22.853 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -238.608375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.608375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.608375 (E_RNA) where: Base-Base interactions energy: -168.567 where: short stacking energy: -64.219 Base-Backbone interact. energy: -0.638 local terms energy: -69.403304 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -16.432 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: 432 Temperature: 1.150000 Total energy: -240.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.895208 (E_RNA) where: Base-Base interactions energy: -161.016 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.351 local terms energy: -79.528067 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -19.945 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: 432 Temperature: 1.200000 Total energy: -243.014650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.014650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.014650 (E_RNA) where: Base-Base interactions energy: -171.070 where: short stacking energy: -72.137 Base-Backbone interact. energy: -0.171 local terms energy: -71.773201 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -7.557 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: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -240.008962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.008962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.008962 (E_RNA) where: Base-Base interactions energy: -162.021 where: short stacking energy: -68.505 Base-Backbone interact. energy: -0.420 local terms energy: -77.568076 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -19.187 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: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -180.736014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.736014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.736014 (E_RNA) where: Base-Base interactions energy: -118.369 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.128 local terms energy: -62.238597 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -12.024 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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -80.648748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.648748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.648748 (E_RNA) where: Base-Base interactions energy: -25.833 where: short stacking energy: -25.833 Base-Backbone interact. energy: 2.782 local terms energy: -57.598327 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -0.726 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -282.705961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.705961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.705961 (E_RNA) where: Base-Base interactions energy: -197.648 where: short stacking energy: -83.007 Base-Backbone interact. energy: -0.161 local terms energy: -84.896842 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -24.127 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -272.685647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.685647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.685647 (E_RNA) where: Base-Base interactions energy: -190.312 where: short stacking energy: -79.996 Base-Backbone interact. energy: -0.063 local terms energy: -82.311047 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -10.570 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: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -263.616151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.616151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.616151 (E_RNA) where: Base-Base interactions energy: -184.473 where: short stacking energy: -71.400 Base-Backbone interact. energy: -0.016 local terms energy: -79.127613 where: bonds (distance) C4'-P energy: -7.856 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -12.722 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -264.238370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.238370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.238370 (E_RNA) where: Base-Base interactions energy: -179.320 where: short stacking energy: -71.540 Base-Backbone interact. energy: -0.054 local terms energy: -84.864470 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -14.640 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: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -256.603883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.603883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.603883 (E_RNA) where: Base-Base interactions energy: -174.612 where: short stacking energy: -73.356 Base-Backbone interact. energy: -0.005 local terms energy: -81.987018 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.520 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -246.437456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.437456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.437456 (E_RNA) where: Base-Base interactions energy: -168.734 where: short stacking energy: -68.359 Base-Backbone interact. energy: -0.128 local terms energy: -77.575111 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -16.395 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -238.179530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.179530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.179530 (E_RNA) where: Base-Base interactions energy: -155.711 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.244 local terms energy: -82.224717 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -21.327 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -220.714495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.714495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.714495 (E_RNA) where: Base-Base interactions energy: -148.338 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.309 local terms energy: -72.068301 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -7.692 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -196.773574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.773574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.773574 (E_RNA) where: Base-Base interactions energy: -125.772 where: short stacking energy: -52.249 Base-Backbone interact. energy: -0.155 local terms energy: -70.847048 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -17.053 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -78.204149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.204149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.204149 (E_RNA) where: Base-Base interactions energy: -29.213 where: short stacking energy: -29.131 Base-Backbone interact. energy: -0.765 local terms energy: -48.226028 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -1.244 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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -277.181416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.181416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.181416 (E_RNA) where: Base-Base interactions energy: -194.083 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.004 local terms energy: -83.094285 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -24.039 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -284.567768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.567768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.567768 (E_RNA) where: Base-Base interactions energy: -191.094 where: short stacking energy: -79.090 Base-Backbone interact. energy: -0.117 local terms energy: -93.357272 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -26.136 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: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -271.490684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.490684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.490684 (E_RNA) where: Base-Base interactions energy: -187.395 where: short stacking energy: -74.590 Base-Backbone interact. energy: -0.021 local terms energy: -84.074590 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -15.255 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: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -266.465998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.465998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.465998 (E_RNA) where: Base-Base interactions energy: -183.656 where: short stacking energy: -70.916 Base-Backbone interact. energy: -0.007 local terms energy: -82.803359 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -11.838 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -262.402005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.402005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.402005 (E_RNA) where: Base-Base interactions energy: -188.677 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.193 local terms energy: -73.531998 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -22.762 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -250.559328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.559328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.559328 (E_RNA) where: Base-Base interactions energy: -173.973 where: short stacking energy: -64.127 Base-Backbone interact. energy: -0.078 local terms energy: -76.508943 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -18.968 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -248.162766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.162766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.162766 (E_RNA) where: Base-Base interactions energy: -162.798 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.007 local terms energy: -85.357400 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -24.719 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -248.306117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.306117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.306117 (E_RNA) where: Base-Base interactions energy: -167.797 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.292 local terms energy: -80.216739 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -19.817 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -213.644611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.644611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.644611 (E_RNA) where: Base-Base interactions energy: -146.373 where: short stacking energy: -58.377 Base-Backbone interact. energy: -0.016 local terms energy: -67.256010 where: bonds (distance) C4'-P energy: -6.991 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -17.974 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: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -87.324401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.324401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.324401 (E_RNA) where: Base-Base interactions energy: -30.548 where: short stacking energy: -24.906 Base-Backbone interact. energy: -0.058 local terms energy: -56.717870 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -1.129 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -277.775050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.775050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.775050 (E_RNA) where: Base-Base interactions energy: -191.376 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.007 local terms energy: -86.391922 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -21.730 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: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -279.139293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.139293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.139293 (E_RNA) where: Base-Base interactions energy: -191.126 where: short stacking energy: -80.940 Base-Backbone interact. energy: -0.003 local terms energy: -88.010244 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -24.692 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -268.165465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.165465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.165465 (E_RNA) where: Base-Base interactions energy: -183.532 where: short stacking energy: -72.589 Base-Backbone interact. energy: -0.228 local terms energy: -84.405259 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -22.333 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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -273.739967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.739967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.739967 (E_RNA) where: Base-Base interactions energy: -193.943 where: short stacking energy: -76.699 Base-Backbone interact. energy: -0.002 local terms energy: -79.795301 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -23.332 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -262.474814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.474814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.474814 (E_RNA) where: Base-Base interactions energy: -182.377 where: short stacking energy: -69.942 Base-Backbone interact. energy: -0.022 local terms energy: -80.075178 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -20.613 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: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -258.316854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.316854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.316854 (E_RNA) where: Base-Base interactions energy: -172.353 where: short stacking energy: -70.012 Base-Backbone interact. energy: -0.180 local terms energy: -85.784001 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -22.220 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: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -232.863308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.863308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.863308 (E_RNA) where: Base-Base interactions energy: -162.557 where: short stacking energy: -72.505 Base-Backbone interact. energy: -0.056 local terms energy: -70.250090 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -17.282 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: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -185.851508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.851508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.851508 (E_RNA) where: Base-Base interactions energy: -110.607 where: short stacking energy: -49.071 Base-Backbone interact. energy: -0.045 local terms energy: -75.200335 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -16.939 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -233.270781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.270781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.270781 (E_RNA) where: Base-Base interactions energy: -166.173 where: short stacking energy: -60.307 Base-Backbone interact. energy: -0.230 local terms energy: -66.867391 where: bonds (distance) C4'-P energy: -2.444 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -18.973 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: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -79.313117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.313117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.313117 (E_RNA) where: Base-Base interactions energy: -35.425 where: short stacking energy: -24.821 Base-Backbone interact. energy: -0.117 local terms energy: -43.770613 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -1.090 tors. eta vs tors. theta energy: 0.671 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -286.903408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.903408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.903408 (E_RNA) where: Base-Base interactions energy: -197.285 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.097 local terms energy: -89.521993 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -27.086 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: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -281.497817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.497817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.497817 (E_RNA) where: Base-Base interactions energy: -193.501 where: short stacking energy: -84.595 Base-Backbone interact. energy: -0.003 local terms energy: -87.994505 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -22.063 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -270.516123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.516123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.516123 (E_RNA) where: Base-Base interactions energy: -178.838 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.092 local terms energy: -91.586222 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -12.790 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -262.582963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.582963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.582963 (E_RNA) where: Base-Base interactions energy: -182.293 where: short stacking energy: -69.199 Base-Backbone interact. energy: 0.093 local terms energy: -80.382486 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -19.304 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -248.858741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.858741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.858741 (E_RNA) where: Base-Base interactions energy: -165.209 where: short stacking energy: -63.700 Base-Backbone interact. energy: -0.094 local terms energy: -83.555715 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -14.383 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -245.826967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.826967 (E_RNA) where: Base-Base interactions energy: -167.579 where: short stacking energy: -66.910 Base-Backbone interact. energy: -0.425 local terms energy: -77.822880 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -11.056 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -243.670889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.670889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.670889 (E_RNA) where: Base-Base interactions energy: -173.651 where: short stacking energy: -63.949 Base-Backbone interact. energy: 1.841 local terms energy: -71.860618 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -17.768 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: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -164.963361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.963361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.963361 (E_RNA) where: Base-Base interactions energy: -101.824 where: short stacking energy: -44.576 Base-Backbone interact. energy: -0.960 local terms energy: -62.179277 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -12.136 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -230.889750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.889750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.889750 (E_RNA) where: Base-Base interactions energy: -161.803 where: short stacking energy: -63.072 Base-Backbone interact. energy: -0.795 local terms energy: -68.290850 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -9.608 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: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -80.809973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.809973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.809973 (E_RNA) where: Base-Base interactions energy: -28.542 where: short stacking energy: -27.852 Base-Backbone interact. energy: -0.046 local terms energy: -52.222461 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -0.527 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -284.372756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.372756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.372756 (E_RNA) where: Base-Base interactions energy: -192.691 where: short stacking energy: -83.774 Base-Backbone interact. energy: 0.389 local terms energy: -92.070477 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -24.805 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: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -279.165486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.165486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.165486 (E_RNA) where: Base-Base interactions energy: -193.352 where: short stacking energy: -76.750 Base-Backbone interact. energy: -0.036 local terms energy: -85.776753 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -21.967 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -267.916928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.916928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.916928 (E_RNA) where: Base-Base interactions energy: -184.351 where: short stacking energy: -80.599 Base-Backbone interact. energy: 0.405 local terms energy: -83.970775 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -24.058 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -248.102149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.102149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.102149 (E_RNA) where: Base-Base interactions energy: -173.030 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.049 local terms energy: -75.023087 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -19.523 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: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -253.825111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.825111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.825111 (E_RNA) where: Base-Base interactions energy: -167.105 where: short stacking energy: -67.632 Base-Backbone interact. energy: -0.409 local terms energy: -86.310561 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -16.070 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: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -229.661865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.661865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.661865 (E_RNA) where: Base-Base interactions energy: -152.356 where: short stacking energy: -60.465 Base-Backbone interact. energy: -0.202 local terms energy: -77.103813 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -20.742 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -233.264861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.264861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.264861 (E_RNA) where: Base-Base interactions energy: -156.742 where: short stacking energy: -70.089 Base-Backbone interact. energy: -0.021 local terms energy: -76.501794 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -9.932 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -235.524031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.524031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.524031 (E_RNA) where: Base-Base interactions energy: -161.604 where: short stacking energy: -63.618 Base-Backbone interact. energy: -0.572 local terms energy: -73.347477 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -4.881 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -196.136626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.136626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.136626 (E_RNA) where: Base-Base interactions energy: -127.356 where: short stacking energy: -56.483 Base-Backbone interact. energy: -0.581 local terms energy: -68.199815 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -14.518 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: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -79.322833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.322833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.322833 (E_RNA) where: Base-Base interactions energy: -33.527 where: short stacking energy: -25.164 Base-Backbone interact. energy: 0.891 local terms energy: -46.686471 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -3.724 tors. eta vs tors. theta energy: -1.301 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -284.947308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.947308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.947308 (E_RNA) where: Base-Base interactions energy: -196.053 where: short stacking energy: -82.636 Base-Backbone interact. energy: -0.003 local terms energy: -88.891339 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -24.892 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: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -279.830960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.830960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.830960 (E_RNA) where: Base-Base interactions energy: -196.143 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.255 local terms energy: -83.433093 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -266.308001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.308001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.308001 (E_RNA) where: Base-Base interactions energy: -180.792 where: short stacking energy: -69.470 Base-Backbone interact. energy: -0.003 local terms energy: -85.512849 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -23.188 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: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -272.181249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.181249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.181249 (E_RNA) where: Base-Base interactions energy: -188.619 where: short stacking energy: -77.918 Base-Backbone interact. energy: -0.000 local terms energy: -83.562264 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -22.493 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: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -251.380726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.380726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.380726 (E_RNA) where: Base-Base interactions energy: -168.530 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.093 local terms energy: -82.758256 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -20.741 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -249.729960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.729960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.729960 (E_RNA) where: Base-Base interactions energy: -180.365 where: short stacking energy: -68.933 Base-Backbone interact. energy: 1.329 local terms energy: -70.693763 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -7.909 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: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -242.640700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.640700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.640700 (E_RNA) where: Base-Base interactions energy: -162.877 where: short stacking energy: -66.703 Base-Backbone interact. energy: -0.224 local terms energy: -79.539625 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -20.896 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -241.891449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.891449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.891449 (E_RNA) where: Base-Base interactions energy: -161.430 where: short stacking energy: -72.215 Base-Backbone interact. energy: -0.663 local terms energy: -79.797933 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -18.375 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -212.009803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.009803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.009803 (E_RNA) where: Base-Base interactions energy: -146.129 where: short stacking energy: -61.231 Base-Backbone interact. energy: 0.049 local terms energy: -65.930140 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -15.163 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: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -85.015479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.015479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.015479 (E_RNA) where: Base-Base interactions energy: -27.174 where: short stacking energy: -19.039 Base-Backbone interact. energy: -0.236 local terms energy: -57.605378 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: 1.096 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: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -284.188790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.188790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.188790 (E_RNA) where: Base-Base interactions energy: -197.568 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.001 local terms energy: -86.619836 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -24.117 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: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -269.596081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.596081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.596081 (E_RNA) where: Base-Base interactions energy: -187.126 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.610 local terms energy: -81.860546 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -19.614 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -265.578359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.578359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.578359 (E_RNA) where: Base-Base interactions energy: -182.926 where: short stacking energy: -80.379 Base-Backbone interact. energy: -0.019 local terms energy: -82.633147 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -14.575 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: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -265.810495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.810495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.810495 (E_RNA) where: Base-Base interactions energy: -182.292 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.077 local terms energy: -83.441141 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -23.659 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -266.080010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.080010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.080010 (E_RNA) where: Base-Base interactions energy: -188.294 where: short stacking energy: -77.512 Base-Backbone interact. energy: -0.013 local terms energy: -77.772668 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -10.085 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -264.185203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.185203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.185203 (E_RNA) where: Base-Base interactions energy: -175.656 where: short stacking energy: -78.888 Base-Backbone interact. energy: -0.006 local terms energy: -88.523232 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -27.221 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -257.727233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.727233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.727233 (E_RNA) where: Base-Base interactions energy: -183.370 where: short stacking energy: -77.710 Base-Backbone interact. energy: -0.249 local terms energy: -74.108476 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -24.153 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: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -209.471905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.471905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.471905 (E_RNA) where: Base-Base interactions energy: -143.607 where: short stacking energy: -53.737 Base-Backbone interact. energy: -0.248 local terms energy: -65.617032 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -12.210 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -207.848803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.848803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.848803 (E_RNA) where: Base-Base interactions energy: -138.990 where: short stacking energy: -53.302 Base-Backbone interact. energy: -0.349 local terms energy: -68.509827 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -13.985 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -87.398050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.398050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.398050 (E_RNA) where: Base-Base interactions energy: -22.221 where: short stacking energy: -22.221 Base-Backbone interact. energy: -0.118 local terms energy: -65.059329 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -6.123 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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -286.275930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.275930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.275930 (E_RNA) where: Base-Base interactions energy: -202.511 where: short stacking energy: -80.808 Base-Backbone interact. energy: -0.236 local terms energy: -83.528686 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -25.685 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: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -256.511245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.511245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.511245 (E_RNA) where: Base-Base interactions energy: -179.264 where: short stacking energy: -76.262 Base-Backbone interact. energy: -0.004 local terms energy: -77.243240 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -22.980 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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -279.865996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.865996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.865996 (E_RNA) where: Base-Base interactions energy: -187.266 where: short stacking energy: -80.211 Base-Backbone interact. energy: -0.043 local terms energy: -92.557043 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -23.783 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: 440 Temperature: 1.050000 Total energy: -268.545054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.545054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.545054 (E_RNA) where: Base-Base interactions energy: -186.418 where: short stacking energy: -77.795 Base-Backbone interact. energy: -0.468 local terms energy: -81.658720 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -23.147 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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -268.583833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.583833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.583833 (E_RNA) where: Base-Base interactions energy: -186.950 where: short stacking energy: -80.354 Base-Backbone interact. energy: -0.003 local terms energy: -81.630369 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -24.577 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -246.423874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.423874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.423874 (E_RNA) where: Base-Base interactions energy: -158.166 where: short stacking energy: -68.072 Base-Backbone interact. energy: -0.101 local terms energy: -88.156863 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -19.217 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -255.237376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.237376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.237376 (E_RNA) where: Base-Base interactions energy: -177.723 where: short stacking energy: -66.447 Base-Backbone interact. energy: 1.717 local terms energy: -79.231005 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -21.897 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: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -227.797455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.797455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.797455 (E_RNA) where: Base-Base interactions energy: -159.633 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.554 local terms energy: -67.609958 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -21.012 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -217.880270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.880270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.880270 (E_RNA) where: Base-Base interactions energy: -148.923 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.327 local terms energy: -68.630582 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -16.877 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -76.654836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.654836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.654836 (E_RNA) where: Base-Base interactions energy: -28.640 where: short stacking energy: -23.816 Base-Backbone interact. energy: 0.582 local terms energy: -48.596674 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -3.876 tors. eta vs tors. theta energy: -0.408 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -277.533573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.533573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.533573 (E_RNA) where: Base-Base interactions energy: -191.673 where: short stacking energy: -75.236 Base-Backbone interact. energy: -0.093 local terms energy: -85.768323 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -25.460 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: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -278.910322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.910322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.910322 (E_RNA) where: Base-Base interactions energy: -196.999 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.231 local terms energy: -81.680722 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_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: 441 Temperature: 1.000000 Total energy: -267.521114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.521114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.521114 (E_RNA) where: Base-Base interactions energy: -181.451 where: short stacking energy: -73.450 Base-Backbone interact. energy: -0.223 local terms energy: -85.847460 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -24.640 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -259.070314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.070314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.070314 (E_RNA) where: Base-Base interactions energy: -179.477 where: short stacking energy: -72.576 Base-Backbone interact. energy: -0.757 local terms energy: -78.836929 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -20.633 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: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -249.504240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.504240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.504240 (E_RNA) where: Base-Base interactions energy: -165.966 where: short stacking energy: -60.183 Base-Backbone interact. energy: -0.105 local terms energy: -83.432471 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -17.305 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -243.932897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.932897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.932897 (E_RNA) where: Base-Base interactions energy: -170.159 where: short stacking energy: -74.747 Base-Backbone interact. energy: 0.001 local terms energy: -73.774616 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -23.073 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -232.708065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.708065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.708065 (E_RNA) where: Base-Base interactions energy: -164.339 where: short stacking energy: -66.187 Base-Backbone interact. energy: 1.642 local terms energy: -70.010533 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -16.813 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: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -251.553977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.553977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.553977 (E_RNA) where: Base-Base interactions energy: -166.198 where: short stacking energy: -70.502 Base-Backbone interact. energy: 1.143 local terms energy: -86.499194 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -23.063 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -220.730112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.730112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.730112 (E_RNA) where: Base-Base interactions energy: -149.930 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.275 local terms energy: -70.524455 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -16.108 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: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -79.432833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.432833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.432833 (E_RNA) where: Base-Base interactions energy: -22.305 where: short stacking energy: -21.751 Base-Backbone interact. energy: -0.195 local terms energy: -56.932304 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: 1.350 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -280.108072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.108072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.108072 (E_RNA) where: Base-Base interactions energy: -188.524 where: short stacking energy: -80.420 Base-Backbone interact. energy: -0.022 local terms energy: -91.562157 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -25.776 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -274.224007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.224007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.224007 (E_RNA) where: Base-Base interactions energy: -181.816 where: short stacking energy: -77.683 Base-Backbone interact. energy: 0.279 local terms energy: -92.686862 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -25.245 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -281.339358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.339358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.339358 (E_RNA) where: Base-Base interactions energy: -186.962 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.378 local terms energy: -93.999063 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -27.583 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -272.700751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.700751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.700751 (E_RNA) where: Base-Base interactions energy: -184.243 where: short stacking energy: -76.846 Base-Backbone interact. energy: -0.118 local terms energy: -88.340225 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -24.597 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: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -267.128038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.128038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.128038 (E_RNA) where: Base-Base interactions energy: -186.989 where: short stacking energy: -78.145 Base-Backbone interact. energy: -0.005 local terms energy: -80.133509 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -23.444 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -255.244704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.244704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.244704 (E_RNA) where: Base-Base interactions energy: -174.252 where: short stacking energy: -72.139 Base-Backbone interact. energy: -0.101 local terms energy: -80.892168 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -19.692 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -248.896626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.896626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.896626 (E_RNA) where: Base-Base interactions energy: -165.279 where: short stacking energy: -71.665 Base-Backbone interact. energy: 0.649 local terms energy: -84.266676 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -21.400 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -240.213179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.213179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.213179 (E_RNA) where: Base-Base interactions energy: -163.527 where: short stacking energy: -66.159 Base-Backbone interact. energy: 0.681 local terms energy: -77.366964 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -3.518 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -194.491694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.491694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.491694 (E_RNA) where: Base-Base interactions energy: -132.856 where: short stacking energy: -55.824 Base-Backbone interact. energy: -0.602 local terms energy: -61.033417 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -6.588 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -81.244940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.244940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.244940 (E_RNA) where: Base-Base interactions energy: -19.484 where: short stacking energy: -16.112 Base-Backbone interact. energy: -0.637 local terms energy: -61.123811 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: 1.875 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -278.760054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.760054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.760054 (E_RNA) where: Base-Base interactions energy: -184.686 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.568 local terms energy: -93.505660 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -26.556 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: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -283.564006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.564006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.564006 (E_RNA) where: Base-Base interactions energy: -189.235 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.002 local terms energy: -94.326303 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -12.888 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -277.178310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.178310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.178310 (E_RNA) where: Base-Base interactions energy: -188.175 where: short stacking energy: -78.103 Base-Backbone interact. energy: 1.645 local terms energy: -90.647678 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -23.362 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -265.243106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.243106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.243106 (E_RNA) where: Base-Base interactions energy: -179.014 where: short stacking energy: -72.539 Base-Backbone interact. energy: -1.267 local terms energy: -84.962159 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -21.219 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: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -266.207118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.207118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.207118 (E_RNA) where: Base-Base interactions energy: -179.763 where: short stacking energy: -75.937 Base-Backbone interact. energy: 0.743 local terms energy: -87.187056 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -12.744 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -257.326449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.326449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.326449 (E_RNA) where: Base-Base interactions energy: -171.360 where: short stacking energy: -64.140 Base-Backbone interact. energy: -0.318 local terms energy: -85.648470 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -19.696 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -241.784835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.784835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.784835 (E_RNA) where: Base-Base interactions energy: -159.002 where: short stacking energy: -59.953 Base-Backbone interact. energy: -0.081 local terms energy: -82.701896 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -21.206 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: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -204.399488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.399488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.399488 (E_RNA) where: Base-Base interactions energy: -143.961 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.270 local terms energy: -60.168697 where: bonds (distance) C4'-P energy: -8.101 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -14.907 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: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -214.203316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.203316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.203316 (E_RNA) where: Base-Base interactions energy: -148.832 where: short stacking energy: -56.104 Base-Backbone interact. energy: -1.674 local terms energy: -63.696867 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -13.505 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: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -85.602858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.602858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.602858 (E_RNA) where: Base-Base interactions energy: -29.654 where: short stacking energy: -30.054 Base-Backbone interact. energy: -0.030 local terms energy: -55.919051 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -4.754 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: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -282.846592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.846592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.846592 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -82.873 Base-Backbone interact. energy: -0.267 local terms energy: -84.951489 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -25.192 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: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -271.812797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.812797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.812797 (E_RNA) where: Base-Base interactions energy: -185.107 where: short stacking energy: -75.977 Base-Backbone interact. energy: -0.197 local terms energy: -86.509221 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -23.350 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: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -270.735297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.735297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.735297 (E_RNA) where: Base-Base interactions energy: -187.807 where: short stacking energy: -74.226 Base-Backbone interact. energy: -0.001 local terms energy: -82.927437 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -22.494 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: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -251.927942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.927942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.927942 (E_RNA) where: Base-Base interactions energy: -166.769 where: short stacking energy: -68.445 Base-Backbone interact. energy: 0.337 local terms energy: -85.495870 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -19.559 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: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -260.135681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.135681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.135681 (E_RNA) where: Base-Base interactions energy: -179.122 where: short stacking energy: -78.143 Base-Backbone interact. energy: -0.003 local terms energy: -81.011367 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -23.226 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -249.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.025208 (E_RNA) where: Base-Base interactions energy: -169.850 where: short stacking energy: -76.324 Base-Backbone interact. energy: -0.000 local terms energy: -79.175165 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -22.284 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -243.620242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.620242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.620242 (E_RNA) where: Base-Base interactions energy: -171.575 where: short stacking energy: -66.473 Base-Backbone interact. energy: 0.925 local terms energy: -72.969866 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -16.698 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: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -198.233713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.233713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.233713 (E_RNA) where: Base-Base interactions energy: -135.206 where: short stacking energy: -56.024 Base-Backbone interact. energy: -0.597 local terms energy: -62.430498 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -14.776 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -229.603522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.603522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.603522 (E_RNA) where: Base-Base interactions energy: -150.192 where: short stacking energy: -64.442 Base-Backbone interact. energy: -1.053 local terms energy: -78.358966 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -8.582 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -92.291246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.291246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.291246 (E_RNA) where: Base-Base interactions energy: -58.270 where: short stacking energy: -32.173 Base-Backbone interact. energy: -0.542 local terms energy: -33.479117 where: bonds (distance) C4'-P energy: -5.892 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: 2.192 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -283.784047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.784047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.784047 (E_RNA) where: Base-Base interactions energy: -194.380 where: short stacking energy: -84.575 Base-Backbone interact. energy: -0.025 local terms energy: -89.379129 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -23.524 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: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -282.211158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.211158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.211158 (E_RNA) where: Base-Base interactions energy: -188.983 where: short stacking energy: -78.412 Base-Backbone interact. energy: -1.088 local terms energy: -92.139846 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -25.233 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: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -278.256628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.256628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.256628 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.322 local terms energy: -87.851114 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -26.812 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -255.554550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.554550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.554550 (E_RNA) where: Base-Base interactions energy: -170.825 where: short stacking energy: -73.059 Base-Backbone interact. energy: -0.323 local terms energy: -84.406086 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -11.044 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: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -253.108665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.108665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.108665 (E_RNA) where: Base-Base interactions energy: -183.004 where: short stacking energy: -66.474 Base-Backbone interact. energy: 0.308 local terms energy: -70.413218 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -18.658 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: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -233.900894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.900894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.900894 (E_RNA) where: Base-Base interactions energy: -158.030 where: short stacking energy: -62.274 Base-Backbone interact. energy: -1.111 local terms energy: -74.760099 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -15.757 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: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -246.906509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.906509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.906509 (E_RNA) where: Base-Base interactions energy: -166.309 where: short stacking energy: -65.516 Base-Backbone interact. energy: -0.616 local terms energy: -79.981377 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -19.975 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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -235.735288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.735288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.735288 (E_RNA) where: Base-Base interactions energy: -159.591 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.367 local terms energy: -75.777645 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -19.148 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -180.492389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.492389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.492389 (E_RNA) where: Base-Base interactions energy: -118.761 where: short stacking energy: -48.707 Base-Backbone interact. energy: -0.124 local terms energy: -61.607959 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 0.000 (S_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: 445 Temperature: 1.350000 Total energy: -83.098933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.098933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.098933 (E_RNA) where: Base-Base interactions energy: -31.715 where: short stacking energy: -31.715 Base-Backbone interact. energy: -0.149 local terms energy: -51.235301 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -5.724 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -4.400 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: 446 Temperature: 0.900000 Total energy: -284.161649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.161649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.161649 (E_RNA) where: Base-Base interactions energy: -192.199 where: short stacking energy: -81.542 Base-Backbone interact. energy: 1.165 local terms energy: -93.127314 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -24.793 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -286.869507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.869507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.869507 (E_RNA) where: Base-Base interactions energy: -193.569 where: short stacking energy: -80.971 Base-Backbone interact. energy: -0.588 local terms energy: -92.713160 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -22.467 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: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -252.775163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.775163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.775163 (E_RNA) where: Base-Base interactions energy: -163.672 where: short stacking energy: -72.382 Base-Backbone interact. energy: -0.357 local terms energy: -88.745568 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -20.115 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: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -269.633965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.633965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.633965 (E_RNA) where: Base-Base interactions energy: -185.708 where: short stacking energy: -79.444 Base-Backbone interact. energy: -0.090 local terms energy: -83.836030 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -25.018 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: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -253.493984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.493984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.493984 (E_RNA) where: Base-Base interactions energy: -164.541 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.002 local terms energy: -88.951382 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -22.411 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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -235.037198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.037198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.037198 (E_RNA) where: Base-Base interactions energy: -164.033 where: short stacking energy: -63.035 Base-Backbone interact. energy: -0.097 local terms energy: -70.907172 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -16.050 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -240.351763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.351763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.351763 (E_RNA) where: Base-Base interactions energy: -162.649 where: short stacking energy: -69.687 Base-Backbone interact. energy: -0.001 local terms energy: -77.701992 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -10.282 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -233.181504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.181504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.181504 (E_RNA) where: Base-Base interactions energy: -160.404 where: short stacking energy: -62.992 Base-Backbone interact. energy: 0.202 local terms energy: -72.980175 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -21.346 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -167.233728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.233728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.233728 (E_RNA) where: Base-Base interactions energy: -102.163 where: short stacking energy: -52.618 Base-Backbone interact. energy: 2.327 local terms energy: -67.397539 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -11.132 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -100.905872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.905872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.905872 (E_RNA) where: Base-Base interactions energy: -42.554 where: short stacking energy: -33.704 Base-Backbone interact. energy: 2.829 local terms energy: -61.180790 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -9.632 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: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -280.356371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.356371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.356371 (E_RNA) where: Base-Base interactions energy: -186.107 where: short stacking energy: -80.593 Base-Backbone interact. energy: 0.071 local terms energy: -94.319843 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -25.774 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -278.142142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.142142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.142142 (E_RNA) where: Base-Base interactions energy: -186.819 where: short stacking energy: -76.180 Base-Backbone interact. energy: -0.184 local terms energy: -91.139849 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -24.451 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: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -265.486211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.486211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.486211 (E_RNA) where: Base-Base interactions energy: -183.959 where: short stacking energy: -72.953 Base-Backbone interact. energy: -0.239 local terms energy: -81.287925 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -23.750 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: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -256.223148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.223148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.223148 (E_RNA) where: Base-Base interactions energy: -176.063 where: short stacking energy: -72.074 Base-Backbone interact. energy: 0.389 local terms energy: -80.549499 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -22.848 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -267.116270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.116270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.116270 (E_RNA) where: Base-Base interactions energy: -179.951 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.218 local terms energy: -86.946957 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -22.724 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: 447 Temperature: 1.150000 Total energy: -252.771022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.771022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.771022 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -62.402 Base-Backbone interact. energy: -0.039 local terms energy: -74.722452 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -18.024 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: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -226.245620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.245620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.245620 (E_RNA) where: Base-Base interactions energy: -148.122 where: short stacking energy: -58.227 Base-Backbone interact. energy: -0.015 local terms energy: -78.108839 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -15.346 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: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -201.932888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.932888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.932888 (E_RNA) where: Base-Base interactions energy: -143.740 where: short stacking energy: -53.470 Base-Backbone interact. energy: -0.288 local terms energy: -57.905056 where: bonds (distance) C4'-P energy: -9.990 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -9.963 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: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -173.011728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.011728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.011728 (E_RNA) where: Base-Base interactions energy: -106.598 where: short stacking energy: -39.522 Base-Backbone interact. energy: -0.194 local terms energy: -66.219343 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -10.381 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -84.107971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.107971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.107971 (E_RNA) where: Base-Base interactions energy: -19.233 where: short stacking energy: -18.489 Base-Backbone interact. energy: -0.229 local terms energy: -64.646114 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -4.349 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -282.648807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.648807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.648807 (E_RNA) where: Base-Base interactions energy: -196.449 where: short stacking energy: -80.955 Base-Backbone interact. energy: 1.802 local terms energy: -88.001250 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -23.722 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: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -277.409134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.409134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.409134 (E_RNA) where: Base-Base interactions energy: -186.931 where: short stacking energy: -79.469 Base-Backbone interact. energy: 0.076 local terms energy: -90.553406 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -23.826 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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -271.660155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.660155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.660155 (E_RNA) where: Base-Base interactions energy: -181.557 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.453 local terms energy: -89.649433 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -24.434 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: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -269.839201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.839201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.839201 (E_RNA) where: Base-Base interactions energy: -183.223 where: short stacking energy: -74.662 Base-Backbone interact. energy: 0.278 local terms energy: -86.894385 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -24.595 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: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -267.493537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.493537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.493537 (E_RNA) where: Base-Base interactions energy: -177.754 where: short stacking energy: -73.147 Base-Backbone interact. energy: -0.005 local terms energy: -89.733807 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -23.849 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: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -238.684104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.684104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.684104 (E_RNA) where: Base-Base interactions energy: -160.542 where: short stacking energy: -56.050 Base-Backbone interact. energy: 0.231 local terms energy: -78.373813 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -13.581 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: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -232.140260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.140260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.140260 (E_RNA) where: Base-Base interactions energy: -162.938 where: short stacking energy: -71.491 Base-Backbone interact. energy: -0.070 local terms energy: -69.132523 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -10.589 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -184.586858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.586858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.586858 (E_RNA) where: Base-Base interactions energy: -112.362 where: short stacking energy: -50.418 Base-Backbone interact. energy: -0.040 local terms energy: -72.184977 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -15.145 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -160.533519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.533519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.533519 (E_RNA) where: Base-Base interactions energy: -99.713 where: short stacking energy: -38.941 Base-Backbone interact. energy: -1.171 local terms energy: -59.649605 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -9.113 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -3.660 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -95.668170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.668170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.668170 (E_RNA) where: Base-Base interactions energy: -40.234 where: short stacking energy: -25.755 Base-Backbone interact. energy: -0.277 local terms energy: -55.156791 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -2.817 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -276.855137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.855137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.855137 (E_RNA) where: Base-Base interactions energy: -197.634 where: short stacking energy: -74.287 Base-Backbone interact. energy: -0.010 local terms energy: -79.211239 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -21.710 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -276.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.317711 (E_RNA) where: Base-Base interactions energy: -188.117 where: short stacking energy: -80.216 Base-Backbone interact. energy: -0.028 local terms energy: -88.172509 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -22.893 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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -279.827793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.827793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.827793 (E_RNA) where: Base-Base interactions energy: -187.136 where: short stacking energy: -76.822 Base-Backbone interact. energy: -0.005 local terms energy: -92.686416 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -26.411 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -259.939567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.939567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.939567 (E_RNA) where: Base-Base interactions energy: -180.181 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.861 local terms energy: -78.897345 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -20.720 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: 449 Temperature: 1.100000 Total energy: -246.147852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.147852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.147852 (E_RNA) where: Base-Base interactions energy: -172.917 where: short stacking energy: -59.701 Base-Backbone interact. energy: -0.184 local terms energy: -73.046667 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -16.663 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: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -244.665995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.665995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.665995 (E_RNA) where: Base-Base interactions energy: -166.631 where: short stacking energy: -66.867 Base-Backbone interact. energy: -0.092 local terms energy: -77.943148 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -14.757 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -240.883637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.883637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.883637 (E_RNA) where: Base-Base interactions energy: -159.795 where: short stacking energy: -64.767 Base-Backbone interact. energy: -1.348 local terms energy: -79.740587 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -19.916 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: 449 Temperature: 1.250000 Total energy: -170.220810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.220810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.220810 (E_RNA) where: Base-Base interactions energy: -106.451 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.052 local terms energy: -63.717336 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -13.166 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: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -154.585098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.585098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.585098 (E_RNA) where: Base-Base interactions energy: -94.326 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.123 local terms energy: -60.136180 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -10.054 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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -89.662838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.662838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.662838 (E_RNA) where: Base-Base interactions energy: -38.189 where: short stacking energy: -13.232 Base-Backbone interact. energy: 0.587 local terms energy: -52.060703 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -2.957 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: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -283.640314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.640314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.640314 (E_RNA) where: Base-Base interactions energy: -197.566 where: short stacking energy: -80.710 Base-Backbone interact. energy: -0.101 local terms energy: -85.973369 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -20.177 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -281.138575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.138575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.138575 (E_RNA) where: Base-Base interactions energy: -194.866 where: short stacking energy: -84.102 Base-Backbone interact. energy: 0.225 local terms energy: -86.497051 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -22.309 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: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -272.111586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.111586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.111586 (E_RNA) where: Base-Base interactions energy: -186.751 where: short stacking energy: -72.503 Base-Backbone interact. energy: -0.029 local terms energy: -85.331896 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -22.845 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: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -267.260150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.260150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.260150 (E_RNA) where: Base-Base interactions energy: -187.127 where: short stacking energy: -79.221 Base-Backbone interact. energy: -0.010 local terms energy: -80.123213 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -24.512 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: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -247.066685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.066685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.066685 (E_RNA) where: Base-Base interactions energy: -166.578 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.547 local terms energy: -79.941644 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -14.441 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: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -247.202054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.202054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.202054 (E_RNA) where: Base-Base interactions energy: -173.782 where: short stacking energy: -72.736 Base-Backbone interact. energy: -0.294 local terms energy: -73.125607 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -17.140 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -243.100574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.100574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.100574 (E_RNA) where: Base-Base interactions energy: -166.693 where: short stacking energy: -70.357 Base-Backbone interact. energy: 0.696 local terms energy: -77.103862 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -19.383 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -176.664283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.664283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.664283 (E_RNA) where: Base-Base interactions energy: -123.543 where: short stacking energy: -55.565 Base-Backbone interact. energy: -0.371 local terms energy: -52.750752 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -13.611 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: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -172.265192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.265192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.265192 (E_RNA) where: Base-Base interactions energy: -110.141 where: short stacking energy: -60.369 Base-Backbone interact. energy: 0.296 local terms energy: -62.420277 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -10.887 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -92.609666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.609666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.609666 (E_RNA) where: Base-Base interactions energy: -40.929 where: short stacking energy: -23.621 Base-Backbone interact. energy: 0.411 local terms energy: -52.092257 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -6.808 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -284.702939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.702939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.702939 (E_RNA) where: Base-Base interactions energy: -201.234 where: short stacking energy: -82.695 Base-Backbone interact. energy: -0.001 local terms energy: -83.467416 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -22.891 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -273.317490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.317490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.317490 (E_RNA) where: Base-Base interactions energy: -187.682 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.089 local terms energy: -85.547321 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -25.652 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -274.211310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.211310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.211310 (E_RNA) where: Base-Base interactions energy: -190.093 where: short stacking energy: -79.608 Base-Backbone interact. energy: -0.157 local terms energy: -83.961378 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -24.862 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: 451 Temperature: 1.050000 Total energy: -264.663859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.663859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.663859 (E_RNA) where: Base-Base interactions energy: -182.630 where: short stacking energy: -70.423 Base-Backbone interact. energy: -0.018 local terms energy: -82.015794 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -23.575 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: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -261.918544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.918544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.918544 (E_RNA) where: Base-Base interactions energy: -183.758 where: short stacking energy: -77.422 Base-Backbone interact. energy: -0.650 local terms energy: -77.511389 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -21.986 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: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -262.463374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.463374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.463374 (E_RNA) where: Base-Base interactions energy: -175.032 where: short stacking energy: -74.043 Base-Backbone interact. energy: -0.245 local terms energy: -87.186005 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -9.775 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -250.435168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.435168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.435168 (E_RNA) where: Base-Base interactions energy: -170.188 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.423 local terms energy: -79.824064 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -8.180 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: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -198.772962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.772962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.772962 (E_RNA) where: Base-Base interactions energy: -130.467 where: short stacking energy: -53.496 Base-Backbone interact. energy: -0.191 local terms energy: -68.114874 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -12.574 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: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -169.303340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.303340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.303340 (E_RNA) where: Base-Base interactions energy: -98.058 where: short stacking energy: -47.035 Base-Backbone interact. energy: -0.228 local terms energy: -71.017838 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -14.288 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -85.694249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.694249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.694249 (E_RNA) where: Base-Base interactions energy: -38.949 where: short stacking energy: -37.955 Base-Backbone interact. energy: -0.250 local terms energy: -46.495689 where: bonds (distance) C4'-P energy: -7.830 bonds (distance) P-C4' energy: -8.832 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -6.108 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -287.549262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.549262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.549262 (E_RNA) where: Base-Base interactions energy: -197.204 where: short stacking energy: -83.068 Base-Backbone interact. energy: -0.083 local terms energy: -90.262014 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -26.022 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: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -276.789241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.789241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.789241 (E_RNA) where: Base-Base interactions energy: -191.346 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.233 local terms energy: -85.210567 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -21.749 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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -270.890072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.890072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.890072 (E_RNA) where: Base-Base interactions energy: -184.258 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.325 local terms energy: -86.307491 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -25.637 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -270.015772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.015772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.015772 (E_RNA) where: Base-Base interactions energy: -192.358 where: short stacking energy: -79.145 Base-Backbone interact. energy: -0.405 local terms energy: -77.253237 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -265.468798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.468798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.468798 (E_RNA) where: Base-Base interactions energy: -186.173 where: short stacking energy: -76.508 Base-Backbone interact. energy: -0.113 local terms energy: -79.183361 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -24.861 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: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -258.163161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.163161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.163161 (E_RNA) where: Base-Base interactions energy: -190.834 where: short stacking energy: -76.948 Base-Backbone interact. energy: -0.769 local terms energy: -66.559917 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -11.155 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: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -246.942594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.942594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.942594 (E_RNA) where: Base-Base interactions energy: -167.144 where: short stacking energy: -70.468 Base-Backbone interact. energy: -0.475 local terms energy: -79.324136 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -21.511 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -204.477207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.477207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.477207 (E_RNA) where: Base-Base interactions energy: -133.249 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.528 local terms energy: -70.699392 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -11.674 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -137.589229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.589229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.589229 (E_RNA) where: Base-Base interactions energy: -76.945 where: short stacking energy: -27.687 Base-Backbone interact. energy: 0.209 local terms energy: -60.852763 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -5.305 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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -82.315363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.315363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.315363 (E_RNA) where: Base-Base interactions energy: -25.689 where: short stacking energy: -24.203 Base-Backbone interact. energy: 0.081 local terms energy: -56.706915 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -9.974 flat angles P-C4'-P energy: -12.680 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: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -285.733017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.733017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.733017 (E_RNA) where: Base-Base interactions energy: -191.772 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.257 local terms energy: -93.704318 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -26.125 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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -274.125946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.125946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.125946 (E_RNA) where: Base-Base interactions energy: -190.939 where: short stacking energy: -74.985 Base-Backbone interact. energy: 0.072 local terms energy: -83.259234 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -24.088 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: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -273.564279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.564279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.564279 (E_RNA) where: Base-Base interactions energy: -187.342 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.011 local terms energy: -86.211260 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -21.031 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: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -268.219988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.219988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.219988 (E_RNA) where: Base-Base interactions energy: -189.056 where: short stacking energy: -74.340 Base-Backbone interact. energy: -0.134 local terms energy: -79.030352 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -6.492 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: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -267.535351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.535351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.535351 (E_RNA) where: Base-Base interactions energy: -176.523 where: short stacking energy: -76.167 Base-Backbone interact. energy: -0.045 local terms energy: -90.967860 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -26.736 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: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -255.548203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.548203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.548203 (E_RNA) where: Base-Base interactions energy: -181.188 where: short stacking energy: -79.675 Base-Backbone interact. energy: -0.241 local terms energy: -74.119405 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -12.213 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -258.489660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.489660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.489660 (E_RNA) where: Base-Base interactions energy: -176.949 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.087 local terms energy: -81.453610 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -20.149 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: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -246.869644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.869644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.869644 (E_RNA) where: Base-Base interactions energy: -169.031 where: short stacking energy: -60.065 Base-Backbone interact. energy: 0.086 local terms energy: -77.923714 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -15.816 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -159.606126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.606126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.606126 (E_RNA) where: Base-Base interactions energy: -101.907 where: short stacking energy: -46.185 Base-Backbone interact. energy: 0.271 local terms energy: -57.970444 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -2.935 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: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -83.253954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.253954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.253954 (E_RNA) where: Base-Base interactions energy: -30.855 where: short stacking energy: -20.206 Base-Backbone interact. energy: -1.793 local terms energy: -50.605890 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -10.061 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -1.375 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: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -283.553453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.553453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.553453 (E_RNA) where: Base-Base interactions energy: -193.834 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.327 local terms energy: -89.392710 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -27.185 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -276.410043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.410043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.410043 (E_RNA) where: Base-Base interactions energy: -188.407 where: short stacking energy: -76.605 Base-Backbone interact. energy: -0.003 local terms energy: -88.000360 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -265.473096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.473096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.473096 (E_RNA) where: Base-Base interactions energy: -178.961 where: short stacking energy: -75.352 Base-Backbone interact. energy: -0.001 local terms energy: -86.511441 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -24.641 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: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -267.340008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.340008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.340008 (E_RNA) where: Base-Base interactions energy: -184.665 where: short stacking energy: -79.247 Base-Backbone interact. energy: -0.004 local terms energy: -82.670833 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -23.088 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -257.139209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.139209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.139209 (E_RNA) where: Base-Base interactions energy: -174.593 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.005 local terms energy: -82.540946 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -20.711 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -248.352540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.352540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.352540 (E_RNA) where: Base-Base interactions energy: -174.773 where: short stacking energy: -69.838 Base-Backbone interact. energy: -0.038 local terms energy: -73.541848 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -20.649 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: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -228.270306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.270306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.270306 (E_RNA) where: Base-Base interactions energy: -157.708 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.091 local terms energy: -70.471694 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -9.160 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -15.677 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: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -239.546758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.546758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.546758 (E_RNA) where: Base-Base interactions energy: -168.005 where: short stacking energy: -65.143 Base-Backbone interact. energy: -0.654 local terms energy: -70.887147 where: bonds (distance) C4'-P energy: -7.578 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -16.829 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -178.146640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.146640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.146640 (E_RNA) where: Base-Base interactions energy: -114.175 where: short stacking energy: -50.686 Base-Backbone interact. energy: -0.777 local terms energy: -63.194562 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -11.716 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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -86.072672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.072672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.072672 (E_RNA) where: Base-Base interactions energy: -29.607 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.306 local terms energy: -56.159522 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -6.926 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: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -285.223752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.223752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.223752 (E_RNA) where: Base-Base interactions energy: -195.540 where: short stacking energy: -83.373 Base-Backbone interact. energy: -0.002 local terms energy: -89.682349 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -26.442 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -279.783134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.783134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.783134 (E_RNA) where: Base-Base interactions energy: -189.343 where: short stacking energy: -78.930 Base-Backbone interact. energy: -0.190 local terms energy: -90.250177 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -26.946 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: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -262.207125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.207125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.207125 (E_RNA) where: Base-Base interactions energy: -178.123 where: short stacking energy: -73.874 Base-Backbone interact. energy: -0.010 local terms energy: -84.074264 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -12.926 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: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -250.578130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.578130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.578130 (E_RNA) where: Base-Base interactions energy: -167.060 where: short stacking energy: -65.857 Base-Backbone interact. energy: 0.470 local terms energy: -83.988378 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -18.933 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -265.875578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.875578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.875578 (E_RNA) where: Base-Base interactions energy: -185.417 where: short stacking energy: -77.642 Base-Backbone interact. energy: -0.112 local terms energy: -80.346584 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -26.137 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -256.687626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.687626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.687626 (E_RNA) where: Base-Base interactions energy: -178.741 where: short stacking energy: -69.510 Base-Backbone interact. energy: -0.005 local terms energy: -77.942177 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -21.596 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: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -230.646582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.646582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.646582 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -62.163 Base-Backbone interact. energy: -0.730 local terms energy: -73.203910 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -14.576 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -190.599249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.599249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.599249 (E_RNA) where: Base-Base interactions energy: -134.842 where: short stacking energy: -52.371 Base-Backbone interact. energy: -1.064 local terms energy: -54.693916 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -11.839 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -225.169399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.169399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.169399 (E_RNA) where: Base-Base interactions energy: -158.992 where: short stacking energy: -69.009 Base-Backbone interact. energy: -0.030 local terms energy: -66.147492 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -13.606 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: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -92.001741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.001741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.001741 (E_RNA) where: Base-Base interactions energy: -32.468 where: short stacking energy: -30.396 Base-Backbone interact. energy: 0.827 local terms energy: -60.361028 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -12.486 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -280.353631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.353631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.353631 (E_RNA) where: Base-Base interactions energy: -187.142 where: short stacking energy: -78.144 Base-Backbone interact. energy: -0.100 local terms energy: -93.110760 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -27.816 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: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -274.753375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.753375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.753375 (E_RNA) where: Base-Base interactions energy: -189.049 where: short stacking energy: -69.462 Base-Backbone interact. energy: -0.078 local terms energy: -85.625823 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -8.009 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -243.764509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.764509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.764509 (E_RNA) where: Base-Base interactions energy: -164.628 where: short stacking energy: -62.725 Base-Backbone interact. energy: -0.169 local terms energy: -78.967211 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -16.489 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: 456 Temperature: 1.050000 Total energy: -255.927649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.927649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.927649 (E_RNA) where: Base-Base interactions energy: -177.758 where: short stacking energy: -65.698 Base-Backbone interact. energy: -0.370 local terms energy: -77.799826 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -19.882 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: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -253.976189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.976189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.976189 (E_RNA) where: Base-Base interactions energy: -178.817 where: short stacking energy: -67.224 Base-Backbone interact. energy: -0.298 local terms energy: -74.861322 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -10.346 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: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -252.181279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.181279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.181279 (E_RNA) where: Base-Base interactions energy: -169.492 where: short stacking energy: -69.861 Base-Backbone interact. energy: 0.619 local terms energy: -83.308401 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -15.172 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: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -235.839088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.839088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.839088 (E_RNA) where: Base-Base interactions energy: -176.996 where: short stacking energy: -68.351 Base-Backbone interact. energy: -0.111 local terms energy: -58.732469 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -15.466 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -177.770094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.770094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.770094 (E_RNA) where: Base-Base interactions energy: -118.153 where: short stacking energy: -57.298 Base-Backbone interact. energy: 0.470 local terms energy: -60.087574 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -15.870 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: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -224.235441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.235441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.235441 (E_RNA) where: Base-Base interactions energy: -149.501 where: short stacking energy: -55.634 Base-Backbone interact. energy: 1.233 local terms energy: -75.966655 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -17.780 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: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -86.604465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.604465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.604465 (E_RNA) where: Base-Base interactions energy: -22.397 where: short stacking energy: -22.397 Base-Backbone interact. energy: -0.198 local terms energy: -64.009305 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -8.455 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: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -280.666242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.666242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.666242 (E_RNA) where: Base-Base interactions energy: -196.382 where: short stacking energy: -78.628 Base-Backbone interact. energy: -0.366 local terms energy: -83.918325 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -22.824 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: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -272.034155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.034155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.034155 (E_RNA) where: Base-Base interactions energy: -191.492 where: short stacking energy: -71.627 Base-Backbone interact. energy: -0.088 local terms energy: -80.454174 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -12.036 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -282.239521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.239521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.239521 (E_RNA) where: Base-Base interactions energy: -191.775 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.058 local terms energy: -90.406655 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -27.076 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -241.577145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.577145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.577145 (E_RNA) where: Base-Base interactions energy: -167.137 where: short stacking energy: -66.350 Base-Backbone interact. energy: -0.002 local terms energy: -74.437666 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -19.488 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: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -260.618845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.618845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.618845 (E_RNA) where: Base-Base interactions energy: -177.866 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.115 local terms energy: -82.637490 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -9.937 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -243.106200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.106200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.106200 (E_RNA) where: Base-Base interactions energy: -160.367 where: short stacking energy: -61.647 Base-Backbone interact. energy: -0.265 local terms energy: -82.473659 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -20.831 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -225.831196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.831196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.831196 (E_RNA) where: Base-Base interactions energy: -152.520 where: short stacking energy: -60.267 Base-Backbone interact. energy: 0.555 local terms energy: -73.866530 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -15.353 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: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -239.049906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.049906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.049906 (E_RNA) where: Base-Base interactions energy: -167.256 where: short stacking energy: -68.133 Base-Backbone interact. energy: -0.504 local terms energy: -71.289930 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -7.739 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -172.051190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.051190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.051190 (E_RNA) where: Base-Base interactions energy: -118.042 where: short stacking energy: -45.822 Base-Backbone interact. energy: 0.087 local terms energy: -54.095851 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -9.398 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: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -82.581108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.581108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.581108 (E_RNA) where: Base-Base interactions energy: -26.891 where: short stacking energy: -26.474 Base-Backbone interact. energy: -0.672 local terms energy: -55.018446 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -3.671 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -280.090338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.090338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.090338 (E_RNA) where: Base-Base interactions energy: -193.476 where: short stacking energy: -81.001 Base-Backbone interact. energy: -0.007 local terms energy: -86.607578 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -23.121 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -271.393157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.393157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.393157 (E_RNA) where: Base-Base interactions energy: -198.455 where: short stacking energy: -74.081 Base-Backbone interact. energy: 0.274 local terms energy: -73.212116 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -5.488 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: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -261.882936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.882936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.882936 (E_RNA) where: Base-Base interactions energy: -178.884 where: short stacking energy: -78.158 Base-Backbone interact. energy: -0.046 local terms energy: -82.953469 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -22.890 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: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -265.772845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.772845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.772845 (E_RNA) where: Base-Base interactions energy: -181.241 where: short stacking energy: -76.048 Base-Backbone interact. energy: -0.002 local terms energy: -84.530415 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -22.418 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -256.894084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.894084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.894084 (E_RNA) where: Base-Base interactions energy: -170.581 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.005 local terms energy: -86.307707 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -21.949 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: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -243.734341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.734341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.734341 (E_RNA) where: Base-Base interactions energy: -181.098 where: short stacking energy: -63.547 Base-Backbone interact. energy: -0.099 local terms energy: -62.537049 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -21.454 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -237.920134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.920134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.920134 (E_RNA) where: Base-Base interactions energy: -170.936 where: short stacking energy: -66.788 Base-Backbone interact. energy: -0.550 local terms energy: -66.434025 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -18.229 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -234.754359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.754359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.754359 (E_RNA) where: Base-Base interactions energy: -161.533 where: short stacking energy: -56.496 Base-Backbone interact. energy: 0.328 local terms energy: -73.549742 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -12.981 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -82.735609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.735609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.735609 (E_RNA) where: Base-Base interactions energy: -30.006 where: short stacking energy: -29.614 Base-Backbone interact. energy: -0.420 local terms energy: -52.309402 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -4.238 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: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -78.196305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.196305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.196305 (E_RNA) where: Base-Base interactions energy: -28.049 where: short stacking energy: -24.517 Base-Backbone interact. energy: -0.171 local terms energy: -49.976349 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -6.934 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: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -285.036524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.036524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.036524 (E_RNA) where: Base-Base interactions energy: -195.445 where: short stacking energy: -83.723 Base-Backbone interact. energy: -0.379 local terms energy: -89.212290 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.243 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: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -273.878384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.878384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.878384 (E_RNA) where: Base-Base interactions energy: -186.382 where: short stacking energy: -81.853 Base-Backbone interact. energy: -0.533 local terms energy: -86.963256 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -23.678 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: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -269.665519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.665519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.665519 (E_RNA) where: Base-Base interactions energy: -183.070 where: short stacking energy: -65.970 Base-Backbone interact. energy: -0.045 local terms energy: -86.550430 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -20.374 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -272.452572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.452572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.452572 (E_RNA) where: Base-Base interactions energy: -185.039 where: short stacking energy: -80.114 Base-Backbone interact. energy: 0.006 local terms energy: -87.419276 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -22.131 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -246.905199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.905199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.905199 (E_RNA) where: Base-Base interactions energy: -174.576 where: short stacking energy: -70.402 Base-Backbone interact. energy: 0.604 local terms energy: -72.933221 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -15.996 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -250.777684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.777684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.777684 (E_RNA) where: Base-Base interactions energy: -178.652 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.351 local terms energy: -71.774469 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -21.557 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -230.364949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.364949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.364949 (E_RNA) where: Base-Base interactions energy: -156.730 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.032 local terms energy: -73.602985 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -19.160 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: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -237.029991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.029991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.029991 (E_RNA) where: Base-Base interactions energy: -161.574 where: short stacking energy: -62.200 Base-Backbone interact. energy: -0.596 local terms energy: -74.860145 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -10.523 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: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -85.969506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.969506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.969506 (E_RNA) where: Base-Base interactions energy: -30.609 where: short stacking energy: -28.620 Base-Backbone interact. energy: -0.348 local terms energy: -55.013261 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -4.657 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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -82.453387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.453387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.453387 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -19.048 Base-Backbone interact. energy: -0.301 local terms energy: -47.213621 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: 4.997 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: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -290.462304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.462304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.462304 (E_RNA) where: Base-Base interactions energy: -199.747 where: short stacking energy: -83.112 Base-Backbone interact. energy: -0.238 local terms energy: -90.477553 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -23.295 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: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -275.734356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.734356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.734356 (E_RNA) where: Base-Base interactions energy: -191.827 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.004 local terms energy: -83.903725 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -23.260 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: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -268.695322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.695322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.695322 (E_RNA) where: Base-Base interactions energy: -181.465 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.003 local terms energy: -87.227428 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -257.546209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.546209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.546209 (E_RNA) where: Base-Base interactions energy: -175.770 where: short stacking energy: -63.690 Base-Backbone interact. energy: 0.515 local terms energy: -82.291748 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -19.272 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -265.837296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.837296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.837296 (E_RNA) where: Base-Base interactions energy: -182.517 where: short stacking energy: -75.572 Base-Backbone interact. energy: -0.878 local terms energy: -82.442360 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -14.055 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: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -250.058566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.058566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.058566 (E_RNA) where: Base-Base interactions energy: -169.845 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.082 local terms energy: -80.131845 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -19.636 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: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -249.783056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.783056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.783056 (E_RNA) where: Base-Base interactions energy: -168.634 where: short stacking energy: -74.808 Base-Backbone interact. energy: 0.557 local terms energy: -81.706129 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -8.498 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -209.570251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.570251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.570251 (E_RNA) where: Base-Base interactions energy: -141.014 where: short stacking energy: -54.781 Base-Backbone interact. energy: -0.375 local terms energy: -68.181748 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -10.334 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -82.496181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.496181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.496181 (E_RNA) where: Base-Base interactions energy: -40.523 where: short stacking energy: -26.479 Base-Backbone interact. energy: -0.103 local terms energy: -41.870116 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -3.596 tors. eta vs tors. theta energy: 0.783 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: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -97.600421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.600421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.600421 (E_RNA) where: Base-Base interactions energy: -51.990 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.544 local terms energy: -45.066292 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -10.919 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -6.030 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -287.924120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.924120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.924120 (E_RNA) where: Base-Base interactions energy: -198.489 where: short stacking energy: -82.877 Base-Backbone interact. energy: -1.502 local terms energy: -87.933000 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -26.871 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -275.864624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.864624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.864624 (E_RNA) where: Base-Base interactions energy: -188.509 where: short stacking energy: -73.206 Base-Backbone interact. energy: -0.302 local terms energy: -87.054591 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -20.540 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: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -266.805655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.805655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.805655 (E_RNA) where: Base-Base interactions energy: -180.953 where: short stacking energy: -70.477 Base-Backbone interact. energy: -0.002 local terms energy: -85.850000 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -24.847 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -266.001142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.001142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.001142 (E_RNA) where: Base-Base interactions energy: -191.479 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.157 local terms energy: -74.364924 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -22.445 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: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -263.511543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.511543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.511543 (E_RNA) where: Base-Base interactions energy: -182.994 where: short stacking energy: -61.973 Base-Backbone interact. energy: -0.026 local terms energy: -80.491198 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -15.368 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -248.708876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.708876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.708876 (E_RNA) where: Base-Base interactions energy: -168.024 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.164 local terms energy: -80.520097 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -22.972 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -247.695810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.695810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.695810 (E_RNA) where: Base-Base interactions energy: -172.618 where: short stacking energy: -64.183 Base-Backbone interact. energy: 1.600 local terms energy: -76.678291 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -20.690 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: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -231.851436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.851436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.851436 (E_RNA) where: Base-Base interactions energy: -164.148 where: short stacking energy: -69.598 Base-Backbone interact. energy: -0.227 local terms energy: -67.477277 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -18.058 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -89.954135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.954135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.954135 (E_RNA) where: Base-Base interactions energy: -34.119 where: short stacking energy: -22.884 Base-Backbone interact. energy: -0.546 local terms energy: -55.289983 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -7.175 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -4.462 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -85.007056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.007056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.007056 (E_RNA) where: Base-Base interactions energy: -32.453 where: short stacking energy: -28.206 Base-Backbone interact. energy: 0.436 local terms energy: -52.990467 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -3.676 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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -284.259216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.259216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.259216 (E_RNA) where: Base-Base interactions energy: -204.964 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.822 local terms energy: -78.472995 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -20.722 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -276.289110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.289110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.289110 (E_RNA) where: Base-Base interactions energy: -191.675 where: short stacking energy: -80.163 Base-Backbone interact. energy: -0.002 local terms energy: -84.611227 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -9.004 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -276.378455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.378455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.378455 (E_RNA) where: Base-Base interactions energy: -195.084 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.004 local terms energy: -81.290725 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -24.678 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -267.032053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.032053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.032053 (E_RNA) where: Base-Base interactions energy: -176.452 where: short stacking energy: -73.660 Base-Backbone interact. energy: -1.529 local terms energy: -89.051182 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -24.833 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: 462 Temperature: 1.100000 Total energy: -238.872957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.872957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.872957 (E_RNA) where: Base-Base interactions energy: -164.571 where: short stacking energy: -71.019 Base-Backbone interact. energy: -0.345 local terms energy: -73.956337 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -21.915 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: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -254.790076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.790076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.790076 (E_RNA) where: Base-Base interactions energy: -173.005 where: short stacking energy: -72.244 Base-Backbone interact. energy: -0.324 local terms energy: -81.460843 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -19.491 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: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -245.941602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.941602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.941602 (E_RNA) where: Base-Base interactions energy: -173.519 where: short stacking energy: -67.973 Base-Backbone interact. energy: -0.120 local terms energy: -72.302568 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -22.517 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -233.498974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.498974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.498974 (E_RNA) where: Base-Base interactions energy: -163.587 where: short stacking energy: -66.709 Base-Backbone interact. energy: -0.043 local terms energy: -69.868417 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -18.472 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -89.927970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.927970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.927970 (E_RNA) where: Base-Base interactions energy: -30.016 where: short stacking energy: -30.016 Base-Backbone interact. energy: -0.153 local terms energy: -59.759272 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -5.766 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -80.945485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.945485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.945485 (E_RNA) where: Base-Base interactions energy: -25.738 where: short stacking energy: -23.903 Base-Backbone interact. energy: 0.835 local terms energy: -56.042969 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: 1.175 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: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -278.411950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.411950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.411950 (E_RNA) where: Base-Base interactions energy: -188.901 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.091 local terms energy: -89.420597 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -25.521 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -280.949190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.949190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.949190 (E_RNA) where: Base-Base interactions energy: -198.053 where: short stacking energy: -79.076 Base-Backbone interact. energy: -0.633 local terms energy: -82.263699 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -23.298 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -270.285127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.285127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.285127 (E_RNA) where: Base-Base interactions energy: -190.184 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.014 local terms energy: -80.087541 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -18.148 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: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -252.652396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.652396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.652396 (E_RNA) where: Base-Base interactions energy: -169.311 where: short stacking energy: -70.692 Base-Backbone interact. energy: -0.426 local terms energy: -82.916028 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -9.652 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -254.988272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.988272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.988272 (E_RNA) where: Base-Base interactions energy: -170.029 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.001 local terms energy: -84.958037 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -23.470 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -244.311240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.311240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.311240 (E_RNA) where: Base-Base interactions energy: -160.395 where: short stacking energy: -66.604 Base-Backbone interact. energy: -0.052 local terms energy: -83.864693 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -20.047 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -234.666136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.666136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.666136 (E_RNA) where: Base-Base interactions energy: -160.421 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.534 local terms energy: -73.711045 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -21.536 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -233.571071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.571071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.571071 (E_RNA) where: Base-Base interactions energy: -155.090 where: short stacking energy: -60.612 Base-Backbone interact. energy: 0.401 local terms energy: -78.881354 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -10.825 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: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -92.665902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.665902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.665902 (E_RNA) where: Base-Base interactions energy: -44.212 where: short stacking energy: -23.360 Base-Backbone interact. energy: -0.686 local terms energy: -47.767733 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -2.652 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -83.262793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.262793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.262793 (E_RNA) where: Base-Base interactions energy: -32.919 where: short stacking energy: -32.343 Base-Backbone interact. energy: -0.004 local terms energy: -50.340429 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -3.795 tors. eta vs tors. theta energy: -0.869 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: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -276.097309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.097309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.097309 (E_RNA) where: Base-Base interactions energy: -186.914 where: short stacking energy: -75.985 Base-Backbone interact. energy: -0.005 local terms energy: -89.177757 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -23.324 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: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -277.377313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.377313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.377313 (E_RNA) where: Base-Base interactions energy: -190.970 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.001 local terms energy: -86.406292 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -21.822 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -272.686959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.686959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.686959 (E_RNA) where: Base-Base interactions energy: -192.612 where: short stacking energy: -75.407 Base-Backbone interact. energy: -0.578 local terms energy: -79.497305 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -9.881 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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -277.443948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.443948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.443948 (E_RNA) where: Base-Base interactions energy: -186.001 where: short stacking energy: -74.282 Base-Backbone interact. energy: -0.007 local terms energy: -91.436147 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -25.036 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: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -253.660231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.660231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.660231 (E_RNA) where: Base-Base interactions energy: -166.693 where: short stacking energy: -74.347 Base-Backbone interact. energy: -0.001 local terms energy: -86.966093 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -25.051 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: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -244.822367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.822367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.822367 (E_RNA) where: Base-Base interactions energy: -156.942 where: short stacking energy: -62.151 Base-Backbone interact. energy: -0.208 local terms energy: -87.672233 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -20.897 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -247.031895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.031895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.031895 (E_RNA) where: Base-Base interactions energy: -171.080 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.212 local terms energy: -75.740276 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -23.565 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -218.659591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.659591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.659591 (E_RNA) where: Base-Base interactions energy: -147.856 where: short stacking energy: -61.247 Base-Backbone interact. energy: -0.054 local terms energy: -70.749417 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -14.663 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -80.389865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.389865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.389865 (E_RNA) where: Base-Base interactions energy: -25.830 where: short stacking energy: -25.830 Base-Backbone interact. energy: -0.316 local terms energy: -54.243902 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: 4.112 Dist. restrs. and SS energy: 0.000 (S_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: 464 Temperature: 1.350000 Total energy: -88.208993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.208993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.208993 (E_RNA) where: Base-Base interactions energy: -34.865 where: short stacking energy: -29.374 Base-Backbone interact. energy: -0.261 local terms energy: -53.083927 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -7.208 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: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -280.369414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.369414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.369414 (E_RNA) where: Base-Base interactions energy: -191.667 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.090 local terms energy: -88.612720 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.549 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -274.492441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.492441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.492441 (E_RNA) where: Base-Base interactions energy: -186.149 where: short stacking energy: -78.396 Base-Backbone interact. energy: -0.004 local terms energy: -88.340027 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.281 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: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -268.101070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.101070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.101070 (E_RNA) where: Base-Base interactions energy: -186.522 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.004 local terms energy: -81.574932 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -25.176 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: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -268.869742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.869742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.869742 (E_RNA) where: Base-Base interactions energy: -189.434 where: short stacking energy: -81.926 Base-Backbone interact. energy: 0.304 local terms energy: -79.739817 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -25.147 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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -262.153046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.153046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.153046 (E_RNA) where: Base-Base interactions energy: -181.153 where: short stacking energy: -78.304 Base-Backbone interact. energy: 0.096 local terms energy: -81.096022 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -22.746 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -251.297727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.297727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.297727 (E_RNA) where: Base-Base interactions energy: -185.720 where: short stacking energy: -74.538 Base-Backbone interact. energy: -0.003 local terms energy: -65.574900 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -23.121 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -244.437749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.437749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.437749 (E_RNA) where: Base-Base interactions energy: -171.692 where: short stacking energy: -70.228 Base-Backbone interact. energy: -0.261 local terms energy: -72.485129 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -21.499 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -181.575853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.575853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.575853 (E_RNA) where: Base-Base interactions energy: -118.419 where: short stacking energy: -48.149 Base-Backbone interact. energy: -0.868 local terms energy: -62.289061 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -9.101 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: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -83.464624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.464624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.464624 (E_RNA) where: Base-Base interactions energy: -26.427 where: short stacking energy: -21.354 Base-Backbone interact. energy: -0.839 local terms energy: -56.198860 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -13.230 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -74.764616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.764616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.764616 (E_RNA) where: Base-Base interactions energy: -28.035 where: short stacking energy: -22.996 Base-Backbone interact. energy: -0.982 local terms energy: -45.747541 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -5.143 flat angles P-C4'-P energy: -8.391 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: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -279.961288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.961288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.961288 (E_RNA) where: Base-Base interactions energy: -192.615 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.002 local terms energy: -87.344098 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -23.786 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: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -274.452474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.452474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.452474 (E_RNA) where: Base-Base interactions energy: -193.938 where: short stacking energy: -75.308 Base-Backbone interact. energy: 0.013 local terms energy: -80.527455 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -23.141 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -277.916541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.916541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.916541 (E_RNA) where: Base-Base interactions energy: -196.006 where: short stacking energy: -76.572 Base-Backbone interact. energy: -0.466 local terms energy: -81.444578 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -22.595 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: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -267.143203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.143203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.143203 (E_RNA) where: Base-Base interactions energy: -191.534 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.094 local terms energy: -75.515024 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -6.545 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -20.432 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -247.273009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.273009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.273009 (E_RNA) where: Base-Base interactions energy: -166.945 where: short stacking energy: -70.006 Base-Backbone interact. energy: 0.308 local terms energy: -80.635853 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -13.412 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: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -230.393220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.393220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.393220 (E_RNA) where: Base-Base interactions energy: -163.943 where: short stacking energy: -58.075 Base-Backbone interact. energy: 2.040 local terms energy: -68.490103 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -10.582 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -233.589508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.589508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.589508 (E_RNA) where: Base-Base interactions energy: -157.838 where: short stacking energy: -70.485 Base-Backbone interact. energy: -0.777 local terms energy: -74.973763 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -19.145 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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -188.638542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.638542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.638542 (E_RNA) where: Base-Base interactions energy: -123.808 where: short stacking energy: -52.155 Base-Backbone interact. energy: -0.076 local terms energy: -64.753613 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -9.201 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -100.733983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.733983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.733983 (E_RNA) where: Base-Base interactions energy: -51.048 where: short stacking energy: -36.916 Base-Backbone interact. energy: -0.111 local terms energy: -49.574983 where: bonds (distance) C4'-P energy: -7.793 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -5.607 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -87.504221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.504221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.504221 (E_RNA) where: Base-Base interactions energy: -38.931 where: short stacking energy: -35.587 Base-Backbone interact. energy: -0.195 local terms energy: -48.377666 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -9.486 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -3.172 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: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -287.912632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.912632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.912632 (E_RNA) where: Base-Base interactions energy: -194.716 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.604 local terms energy: -92.592878 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -25.535 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: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -280.689878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.689878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.689878 (E_RNA) where: Base-Base interactions energy: -189.958 where: short stacking energy: -74.930 Base-Backbone interact. energy: -0.022 local terms energy: -90.709698 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -13.335 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -275.088359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.088359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.088359 (E_RNA) where: Base-Base interactions energy: -190.033 where: short stacking energy: -78.409 Base-Backbone interact. energy: -0.108 local terms energy: -84.946702 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -24.507 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -252.286826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.286826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.286826 (E_RNA) where: Base-Base interactions energy: -174.752 where: short stacking energy: -70.434 Base-Backbone interact. energy: -0.195 local terms energy: -77.340207 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -18.588 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: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -240.206124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.206124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.206124 (E_RNA) where: Base-Base interactions energy: -174.329 where: short stacking energy: -69.129 Base-Backbone interact. energy: -0.861 local terms energy: -65.015812 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -2.985 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: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -237.571889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.571889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.571889 (E_RNA) where: Base-Base interactions energy: -159.824 where: short stacking energy: -69.723 Base-Backbone interact. energy: -0.001 local terms energy: -77.746831 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -18.757 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: 467 Temperature: 1.200000 Total energy: -239.455892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.455892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.455892 (E_RNA) where: Base-Base interactions energy: -162.994 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.252 local terms energy: -76.209256 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -20.306 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: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -171.561928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.561928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.561928 (E_RNA) where: Base-Base interactions energy: -110.240 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.274 local terms energy: -61.048144 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -13.115 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: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -95.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.901267 (E_RNA) where: Base-Base interactions energy: -45.898 where: short stacking energy: -41.005 Base-Backbone interact. energy: 0.743 local terms energy: -50.746485 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -3.825 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: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -74.309260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.309260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.309260 (E_RNA) where: Base-Base interactions energy: -27.410 where: short stacking energy: -21.817 Base-Backbone interact. energy: 1.143 local terms energy: -48.042065 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -9.848 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -11.679 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: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -285.451900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.451900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.451900 (E_RNA) where: Base-Base interactions energy: -192.220 where: short stacking energy: -79.410 Base-Backbone interact. energy: -0.003 local terms energy: -93.228923 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -24.254 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -285.791466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.791466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.791466 (E_RNA) where: Base-Base interactions energy: -193.858 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.266 local terms energy: -91.667715 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -271.829794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.829794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.829794 (E_RNA) where: Base-Base interactions energy: -192.538 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.094 local terms energy: -79.198655 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -272.890314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.890314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.890314 (E_RNA) where: Base-Base interactions energy: -183.714 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.003 local terms energy: -89.173372 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -23.229 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -257.881557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.881557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.881557 (E_RNA) where: Base-Base interactions energy: -187.069 where: short stacking energy: -66.861 Base-Backbone interact. energy: 2.037 local terms energy: -72.850254 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -10.563 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -234.543842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.543842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.543842 (E_RNA) where: Base-Base interactions energy: -161.929 where: short stacking energy: -67.467 Base-Backbone interact. energy: -0.029 local terms energy: -72.585511 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -231.270672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.270672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.270672 (E_RNA) where: Base-Base interactions energy: -162.987 where: short stacking energy: -64.496 Base-Backbone interact. energy: -0.002 local terms energy: -68.281870 where: bonds (distance) C4'-P energy: -7.194 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -18.066 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: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -165.765506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.765506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.765506 (E_RNA) where: Base-Base interactions energy: -102.975 where: short stacking energy: -47.699 Base-Backbone interact. energy: -0.128 local terms energy: -62.661815 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_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: 468 Temperature: 1.300000 Total energy: -86.269934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.269934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.269934 (E_RNA) where: Base-Base interactions energy: -28.544 where: short stacking energy: -23.923 Base-Backbone interact. energy: -0.077 local terms energy: -57.648196 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -2.265 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -87.898290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.898290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.898290 (E_RNA) where: Base-Base interactions energy: -25.033 where: short stacking energy: -24.505 Base-Backbone interact. energy: -0.213 local terms energy: -62.652286 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -4.541 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: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -286.287674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.287674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.287674 (E_RNA) where: Base-Base interactions energy: -190.467 where: short stacking energy: -82.765 Base-Backbone interact. energy: -0.001 local terms energy: -95.819557 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -27.570 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: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -281.214803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.214803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.214803 (E_RNA) where: Base-Base interactions energy: -186.959 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.007 local terms energy: -94.248620 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -26.550 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -266.413834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.413834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.413834 (E_RNA) where: Base-Base interactions energy: -180.531 where: short stacking energy: -68.508 Base-Backbone interact. energy: -0.079 local terms energy: -85.804181 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -19.496 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: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -269.758710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.758710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.758710 (E_RNA) where: Base-Base interactions energy: -187.907 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.005 local terms energy: -81.847483 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -25.291 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: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -256.822092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.822092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.822092 (E_RNA) where: Base-Base interactions energy: -179.763 where: short stacking energy: -71.199 Base-Backbone interact. energy: -0.120 local terms energy: -76.939360 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -24.835 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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -249.724217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.724217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.724217 (E_RNA) where: Base-Base interactions energy: -167.050 where: short stacking energy: -71.797 Base-Backbone interact. energy: -0.074 local terms energy: -82.599419 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -21.107 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -250.843121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.843121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.843121 (E_RNA) where: Base-Base interactions energy: -175.095 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.112 local terms energy: -75.636367 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -20.168 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: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -177.496105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.496105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.496105 (E_RNA) where: Base-Base interactions energy: -106.678 where: short stacking energy: -48.250 Base-Backbone interact. energy: -0.783 local terms energy: -70.035457 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -8.538 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -80.603616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.603616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.603616 (E_RNA) where: Base-Base interactions energy: -27.204 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.327 local terms energy: -53.072565 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -11.782 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: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -78.016507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.016507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.016507 (E_RNA) where: Base-Base interactions energy: -24.114 where: short stacking energy: -12.666 Base-Backbone interact. energy: -0.137 local terms energy: -53.765349 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: 7.197 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: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -288.640639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.640639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.640639 (E_RNA) where: Base-Base interactions energy: -201.416 where: short stacking energy: -81.561 Base-Backbone interact. energy: -0.016 local terms energy: -87.208500 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -25.056 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -277.641329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.641329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.641329 (E_RNA) where: Base-Base interactions energy: -191.239 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.351 local terms energy: -86.051374 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -10.329 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: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -273.052813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.052813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.052813 (E_RNA) where: Base-Base interactions energy: -189.929 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.419 local terms energy: -82.704281 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -22.217 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -259.959544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.959544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.959544 (E_RNA) where: Base-Base interactions energy: -184.747 where: short stacking energy: -76.193 Base-Backbone interact. energy: -0.091 local terms energy: -75.121151 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -17.197 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -256.817843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.817843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.817843 (E_RNA) where: Base-Base interactions energy: -179.889 where: short stacking energy: -72.494 Base-Backbone interact. energy: -0.165 local terms energy: -76.763404 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -11.955 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: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -261.823362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.823362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.823362 (E_RNA) where: Base-Base interactions energy: -179.500 where: short stacking energy: -75.160 Base-Backbone interact. energy: -0.053 local terms energy: -82.270212 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -24.201 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: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -238.904290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.904290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.904290 (E_RNA) where: Base-Base interactions energy: -164.605 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.938 local terms energy: -73.361599 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -16.633 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -177.963745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.963745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.963745 (E_RNA) where: Base-Base interactions energy: -107.108 where: short stacking energy: -49.684 Base-Backbone interact. energy: 1.342 local terms energy: -72.198427 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -11.363 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -16.055 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -88.832485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.832485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.832485 (E_RNA) where: Base-Base interactions energy: -33.916 where: short stacking energy: -30.002 Base-Backbone interact. energy: -0.079 local terms energy: -54.837626 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -2.162 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: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -81.538819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.538819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.538819 (E_RNA) where: Base-Base interactions energy: -30.058 where: short stacking energy: -31.102 Base-Backbone interact. energy: -0.099 local terms energy: -51.381441 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -3.322 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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -278.363872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.363872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.363872 (E_RNA) where: Base-Base interactions energy: -188.004 where: short stacking energy: -76.997 Base-Backbone interact. energy: -0.001 local terms energy: -90.359700 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -25.522 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: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -277.196695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.196695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.196695 (E_RNA) where: Base-Base interactions energy: -182.505 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.039 local terms energy: -94.652960 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -22.115 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: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -273.741716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.741716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.741716 (E_RNA) where: Base-Base interactions energy: -188.573 where: short stacking energy: -76.080 Base-Backbone interact. energy: -0.009 local terms energy: -85.160532 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -20.943 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -267.295100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.295100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.295100 (E_RNA) where: Base-Base interactions energy: -182.426 where: short stacking energy: -75.895 Base-Backbone interact. energy: -0.546 local terms energy: -84.322556 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -25.476 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -248.619215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.619215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.619215 (E_RNA) where: Base-Base interactions energy: -171.958 where: short stacking energy: -62.937 Base-Backbone interact. energy: -0.156 local terms energy: -76.504840 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -17.881 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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -251.661475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.661475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.661475 (E_RNA) where: Base-Base interactions energy: -167.892 where: short stacking energy: -72.716 Base-Backbone interact. energy: -0.457 local terms energy: -83.312920 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -25.544 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: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -250.232702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.232702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.232702 (E_RNA) where: Base-Base interactions energy: -180.906 where: short stacking energy: -72.526 Base-Backbone interact. energy: 0.326 local terms energy: -69.651961 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -19.795 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -175.752314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.752314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.752314 (E_RNA) where: Base-Base interactions energy: -103.609 where: short stacking energy: -47.661 Base-Backbone interact. energy: 0.116 local terms energy: -72.259683 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -13.689 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -95.102957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.102957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.102957 (E_RNA) where: Base-Base interactions energy: -40.232 where: short stacking energy: -22.763 Base-Backbone interact. energy: 0.286 local terms energy: -55.156963 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: 1.477 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -78.001358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.001358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.001358 (E_RNA) where: Base-Base interactions energy: -39.703 where: short stacking energy: -27.644 Base-Backbone interact. energy: 3.638 local terms energy: -41.936246 where: bonds (distance) C4'-P energy: -9.163 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: 6.121 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -287.392514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.392514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.392514 (E_RNA) where: Base-Base interactions energy: -196.785 where: short stacking energy: -79.825 Base-Backbone interact. energy: -0.000 local terms energy: -90.607000 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -24.459 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -262.160210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.160210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.160210 (E_RNA) where: Base-Base interactions energy: -188.057 where: short stacking energy: -69.634 Base-Backbone interact. energy: -0.131 local terms energy: -73.972318 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -15.649 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -278.755794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.755794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.755794 (E_RNA) where: Base-Base interactions energy: -187.143 where: short stacking energy: -79.784 Base-Backbone interact. energy: -0.001 local terms energy: -91.611034 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -24.151 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: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -269.362189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.362189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.362189 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -79.362 Base-Backbone interact. energy: -0.001 local terms energy: -85.705524 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -12.781 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: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -258.746909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.746909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.746909 (E_RNA) where: Base-Base interactions energy: -174.465 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.000 local terms energy: -84.281216 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -8.807 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -236.746087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.746087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.746087 (E_RNA) where: Base-Base interactions energy: -169.075 where: short stacking energy: -69.955 Base-Backbone interact. energy: -0.267 local terms energy: -67.404693 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -16.219 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: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -239.846815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.846815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.846815 (E_RNA) where: Base-Base interactions energy: -166.861 where: short stacking energy: -66.918 Base-Backbone interact. energy: -0.005 local terms energy: -72.981040 where: bonds (distance) C4'-P energy: -9.070 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -10.704 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: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -167.251535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.251535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.251535 (E_RNA) where: Base-Base interactions energy: -104.160 where: short stacking energy: -42.153 Base-Backbone interact. energy: 0.228 local terms energy: -63.319529 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -7.358 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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -87.008781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.008781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.008781 (E_RNA) where: Base-Base interactions energy: -40.270 where: short stacking energy: -34.627 Base-Backbone interact. energy: -0.004 local terms energy: -46.734785 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -10.775 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -3.501 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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -76.132684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.132684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.132684 (E_RNA) where: Base-Base interactions energy: -11.781 where: short stacking energy: -11.981 Base-Backbone interact. energy: -0.525 local terms energy: -63.826955 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -10.744 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: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -278.900751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.900751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.900751 (E_RNA) where: Base-Base interactions energy: -191.265 where: short stacking energy: -78.055 Base-Backbone interact. energy: -0.723 local terms energy: -86.912133 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -23.102 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: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -281.234912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.234912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.234912 (E_RNA) where: Base-Base interactions energy: -191.335 where: short stacking energy: -79.204 Base-Backbone interact. energy: 0.389 local terms energy: -90.288282 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -23.819 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -273.647247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.647247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.647247 (E_RNA) where: Base-Base interactions energy: -186.470 where: short stacking energy: -75.149 Base-Backbone interact. energy: -0.013 local terms energy: -87.164404 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -22.600 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: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -269.125938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.125938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.125938 (E_RNA) where: Base-Base interactions energy: -185.590 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.632 local terms energy: -82.903998 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -22.906 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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -258.423947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.423947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.423947 (E_RNA) where: Base-Base interactions energy: -181.039 where: short stacking energy: -73.528 Base-Backbone interact. energy: -0.732 local terms energy: -76.653887 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -10.147 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: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -249.902094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.902094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.902094 (E_RNA) where: Base-Base interactions energy: -173.460 where: short stacking energy: -70.484 Base-Backbone interact. energy: -0.084 local terms energy: -76.357809 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -18.737 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: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -223.968188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.968188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.968188 (E_RNA) where: Base-Base interactions energy: -153.547 where: short stacking energy: -66.057 Base-Backbone interact. energy: -0.217 local terms energy: -70.204381 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -18.890 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: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -94.902165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.902165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.902165 (E_RNA) where: Base-Base interactions energy: -48.103 where: short stacking energy: -29.031 Base-Backbone interact. energy: -0.610 local terms energy: -46.189367 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -1.155 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: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -229.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.114193 (E_RNA) where: Base-Base interactions energy: -156.747 where: short stacking energy: -61.447 Base-Backbone interact. energy: -0.231 local terms energy: -72.136236 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -19.046 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: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -83.270361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.270361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.270361 (E_RNA) where: Base-Base interactions energy: -30.706 where: short stacking energy: -28.421 Base-Backbone interact. energy: -0.130 local terms energy: -52.434148 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -9.349 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -2.705 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: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -281.653774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.653774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.653774 (E_RNA) where: Base-Base interactions energy: -198.035 where: short stacking energy: -82.587 Base-Backbone interact. energy: 1.508 local terms energy: -85.127013 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -21.654 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -275.783977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.783977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.783977 (E_RNA) where: Base-Base interactions energy: -183.203 where: short stacking energy: -77.074 Base-Backbone interact. energy: -0.003 local terms energy: -92.577399 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -25.341 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: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -275.733742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.733742 (E_RNA) where: Base-Base interactions energy: -186.274 where: short stacking energy: -77.792 Base-Backbone interact. energy: -0.604 local terms energy: -88.855215 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -22.750 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -260.610797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.610797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.610797 (E_RNA) where: Base-Base interactions energy: -178.221 where: short stacking energy: -78.730 Base-Backbone interact. energy: -0.004 local terms energy: -82.386237 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -23.850 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -255.841835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.841835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.841835 (E_RNA) where: Base-Base interactions energy: -176.144 where: short stacking energy: -74.230 Base-Backbone interact. energy: -0.877 local terms energy: -78.820531 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -23.055 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -256.210679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.210679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.210679 (E_RNA) where: Base-Base interactions energy: -177.298 where: short stacking energy: -75.311 Base-Backbone interact. energy: -0.066 local terms energy: -78.847001 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -26.249 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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -235.668175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.668175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.668175 (E_RNA) where: Base-Base interactions energy: -157.147 where: short stacking energy: -59.535 Base-Backbone interact. energy: -0.002 local terms energy: -78.519201 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -22.772 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -97.959665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.959665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.959665 (E_RNA) where: Base-Base interactions energy: -47.381 where: short stacking energy: -25.926 Base-Backbone interact. energy: -0.352 local terms energy: -50.226401 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -2.329 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -227.073862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.073862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.073862 (E_RNA) where: Base-Base interactions energy: -160.616 where: short stacking energy: -68.398 Base-Backbone interact. energy: -0.011 local terms energy: -66.447408 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -9.752 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -15.341 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: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -81.753695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.753695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.753695 (E_RNA) where: Base-Base interactions energy: -35.925 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.159 local terms energy: -45.669177 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: 0.906 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: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -278.708530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.708530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.708530 (E_RNA) where: Base-Base interactions energy: -189.180 where: short stacking energy: -80.484 Base-Backbone interact. energy: -0.001 local terms energy: -89.527269 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -25.927 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: 475 Temperature: 0.950000 Total energy: -276.220927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.220927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.220927 (E_RNA) where: Base-Base interactions energy: -186.267 where: short stacking energy: -78.229 Base-Backbone interact. energy: -0.008 local terms energy: -89.945748 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -24.996 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: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -258.208468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.208468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.208468 (E_RNA) where: Base-Base interactions energy: -176.104 where: short stacking energy: -68.758 Base-Backbone interact. energy: -0.488 local terms energy: -81.617057 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -10.196 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -265.184972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.184972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.184972 (E_RNA) where: Base-Base interactions energy: -188.786 where: short stacking energy: -76.729 Base-Backbone interact. energy: 0.521 local terms energy: -76.920463 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -12.093 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: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -258.335341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.335341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.335341 (E_RNA) where: Base-Base interactions energy: -182.682 where: short stacking energy: -68.850 Base-Backbone interact. energy: -0.100 local terms energy: -75.552770 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -17.871 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -255.417591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.417591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.417591 (E_RNA) where: Base-Base interactions energy: -180.908 where: short stacking energy: -77.551 Base-Backbone interact. energy: -0.107 local terms energy: -74.402700 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -24.722 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: 475 Temperature: 1.200000 Total energy: -247.964744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.964744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.964744 (E_RNA) where: Base-Base interactions energy: -169.992 where: short stacking energy: -65.424 Base-Backbone interact. energy: -0.469 local terms energy: -77.503900 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -22.777 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: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -223.922464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.922464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.922464 (E_RNA) where: Base-Base interactions energy: -145.822 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.324 local terms energy: -77.776459 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -20.975 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -93.068593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.068593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.068593 (E_RNA) where: Base-Base interactions energy: -38.213 where: short stacking energy: -18.463 Base-Backbone interact. energy: 1.040 local terms energy: -55.895457 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -1.331 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: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -81.688037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.688037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.688037 (E_RNA) where: Base-Base interactions energy: -28.036 where: short stacking energy: -23.925 Base-Backbone interact. energy: -0.901 local terms energy: -52.751174 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: 0.656 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -278.952096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.952096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.952096 (E_RNA) where: Base-Base interactions energy: -194.831 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.688 local terms energy: -83.432407 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -24.100 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: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -286.394715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.394715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.394715 (E_RNA) where: Base-Base interactions energy: -199.327 where: short stacking energy: -84.966 Base-Backbone interact. energy: -0.042 local terms energy: -87.025712 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -25.518 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: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -273.236476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.236476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.236476 (E_RNA) where: Base-Base interactions energy: -191.363 where: short stacking energy: -80.973 Base-Backbone interact. energy: -0.100 local terms energy: -81.773405 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -10.680 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: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -264.691412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.691412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.691412 (E_RNA) where: Base-Base interactions energy: -182.648 where: short stacking energy: -76.395 Base-Backbone interact. energy: -0.003 local terms energy: -82.040891 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -23.370 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: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -253.106285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.106285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.106285 (E_RNA) where: Base-Base interactions energy: -174.070 where: short stacking energy: -68.074 Base-Backbone interact. energy: -0.048 local terms energy: -78.988391 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -20.995 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: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -251.436036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.436036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.436036 (E_RNA) where: Base-Base interactions energy: -170.366 where: short stacking energy: -72.296 Base-Backbone interact. energy: -1.307 local terms energy: -79.762469 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -11.643 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -240.564067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.564067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.564067 (E_RNA) where: Base-Base interactions energy: -167.138 where: short stacking energy: -66.288 Base-Backbone interact. energy: -0.048 local terms energy: -73.377330 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -17.398 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: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -200.469516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.469516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.469516 (E_RNA) where: Base-Base interactions energy: -139.223 where: short stacking energy: -50.002 Base-Backbone interact. energy: 0.229 local terms energy: -61.475079 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -2.612 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -12.815 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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -99.750955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.750955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.750955 (E_RNA) where: Base-Base interactions energy: -44.465 where: short stacking energy: -28.996 Base-Backbone interact. energy: -0.356 local terms energy: -54.929215 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -3.904 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: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -89.567175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.567175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.567175 (E_RNA) where: Base-Base interactions energy: -37.063 where: short stacking energy: -29.684 Base-Backbone interact. energy: 0.372 local terms energy: -52.875875 where: bonds (distance) C4'-P energy: -7.623 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -6.927 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -274.987849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.987849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.987849 (E_RNA) where: Base-Base interactions energy: -186.059 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.004 local terms energy: -88.925166 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -27.530 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -278.837475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.837475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.837475 (E_RNA) where: Base-Base interactions energy: -189.722 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.434 local terms energy: -88.681173 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -24.145 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: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -277.418914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.418914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.418914 (E_RNA) where: Base-Base interactions energy: -187.114 where: short stacking energy: -74.190 Base-Backbone interact. energy: -0.156 local terms energy: -90.149310 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -24.708 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: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -266.110572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.110572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.110572 (E_RNA) where: Base-Base interactions energy: -176.997 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.009 local terms energy: -89.103622 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -22.676 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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -239.837127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.837127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.837127 (E_RNA) where: Base-Base interactions energy: -161.660 where: short stacking energy: -70.752 Base-Backbone interact. energy: -0.001 local terms energy: -78.176577 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -17.177 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: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -239.083314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.083314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.083314 (E_RNA) where: Base-Base interactions energy: -156.809 where: short stacking energy: -60.416 Base-Backbone interact. energy: 0.474 local terms energy: -82.748366 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -19.449 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: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -248.312961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.312961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.312961 (E_RNA) where: Base-Base interactions energy: -167.884 where: short stacking energy: -72.037 Base-Backbone interact. energy: -0.043 local terms energy: -80.385734 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -9.410 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: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -169.908454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.908454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.908454 (E_RNA) where: Base-Base interactions energy: -105.037 where: short stacking energy: -45.195 Base-Backbone interact. energy: -0.101 local terms energy: -64.770528 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -13.967 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: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -95.452466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.452466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.452466 (E_RNA) where: Base-Base interactions energy: -32.046 where: short stacking energy: -29.611 Base-Backbone interact. energy: -1.179 local terms energy: -62.227942 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -1.814 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: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -91.291490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.291490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.291490 (E_RNA) where: Base-Base interactions energy: -39.078 where: short stacking energy: -37.359 Base-Backbone interact. energy: -0.228 local terms energy: -51.985697 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -7.507 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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -276.089420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.089420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.089420 (E_RNA) where: Base-Base interactions energy: -186.154 where: short stacking energy: -71.269 Base-Backbone interact. energy: -0.513 local terms energy: -89.422956 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -23.225 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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -281.231771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.231771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.231771 (E_RNA) where: Base-Base interactions energy: -193.450 where: short stacking energy: -84.080 Base-Backbone interact. energy: -0.013 local terms energy: -87.769420 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -25.150 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -265.918765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.918765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.918765 (E_RNA) where: Base-Base interactions energy: -181.377 where: short stacking energy: -72.418 Base-Backbone interact. energy: -0.032 local terms energy: -84.509575 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -22.504 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: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -269.706039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.706039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.706039 (E_RNA) where: Base-Base interactions energy: -188.029 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.001 local terms energy: -81.676145 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -26.073 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: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -251.059695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.059695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.059695 (E_RNA) where: Base-Base interactions energy: -178.611 where: short stacking energy: -69.687 Base-Backbone interact. energy: -0.295 local terms energy: -72.153596 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -15.603 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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -208.355161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.355161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.355161 (E_RNA) where: Base-Base interactions energy: -137.536 where: short stacking energy: -53.087 Base-Backbone interact. energy: -0.219 local terms energy: -70.600831 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -13.897 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -233.965526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.965526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.965526 (E_RNA) where: Base-Base interactions energy: -160.556 where: short stacking energy: -58.668 Base-Backbone interact. energy: -0.093 local terms energy: -73.316063 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -15.331 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -193.883021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.883021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.883021 (E_RNA) where: Base-Base interactions energy: -113.877 where: short stacking energy: -55.930 Base-Backbone interact. energy: -0.037 local terms energy: -79.968741 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -19.163 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -94.462212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.462212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.462212 (E_RNA) where: Base-Base interactions energy: -43.134 where: short stacking energy: -35.116 Base-Backbone interact. energy: -0.590 local terms energy: -50.738473 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -2.270 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: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -83.346214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.346214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.346214 (E_RNA) where: Base-Base interactions energy: -29.924 where: short stacking energy: -25.616 Base-Backbone interact. energy: -0.209 local terms energy: -53.213481 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -1.479 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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -279.497340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.497340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.497340 (E_RNA) where: Base-Base interactions energy: -192.338 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.011 local terms energy: -87.148701 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -277.419677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.419677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.419677 (E_RNA) where: Base-Base interactions energy: -181.489 where: short stacking energy: -77.306 Base-Backbone interact. energy: -0.003 local terms energy: -95.927158 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -26.264 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: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -270.464357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.464357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.464357 (E_RNA) where: Base-Base interactions energy: -186.403 where: short stacking energy: -74.915 Base-Backbone interact. energy: -0.200 local terms energy: -83.861426 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -24.533 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: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -265.627152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.627152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.627152 (E_RNA) where: Base-Base interactions energy: -180.648 where: short stacking energy: -81.754 Base-Backbone interact. energy: -0.005 local terms energy: -84.973529 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -23.415 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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -251.578160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.578160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.578160 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.855 local terms energy: -85.190775 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -14.168 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -249.717576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.717576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.717576 (E_RNA) where: Base-Base interactions energy: -174.283 where: short stacking energy: -66.925 Base-Backbone interact. energy: -0.230 local terms energy: -75.204750 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -11.899 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: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -203.620082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.620082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.620082 (E_RNA) where: Base-Base interactions energy: -144.297 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.377 local terms energy: -58.945652 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -92.776864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.776864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.776864 (E_RNA) where: Base-Base interactions energy: -30.609 where: short stacking energy: -30.091 Base-Backbone interact. energy: -0.353 local terms energy: -61.813895 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -6.162 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -179.986673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.986673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.986673 (E_RNA) where: Base-Base interactions energy: -109.950 where: short stacking energy: -47.856 Base-Backbone interact. energy: -0.051 local terms energy: -69.985435 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.467 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -89.891014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.891014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.891014 (E_RNA) where: Base-Base interactions energy: -38.886 where: short stacking energy: -34.707 Base-Backbone interact. energy: -0.251 local terms energy: -50.753863 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: 0.124 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: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -283.775844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.775844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.775844 (E_RNA) where: Base-Base interactions energy: -194.100 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.002 local terms energy: -89.674332 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -23.363 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: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -274.895361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.895361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.895361 (E_RNA) where: Base-Base interactions energy: -189.320 where: short stacking energy: -81.872 Base-Backbone interact. energy: -0.029 local terms energy: -85.546498 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -25.510 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -273.648245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.648245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.648245 (E_RNA) where: Base-Base interactions energy: -187.414 where: short stacking energy: -78.145 Base-Backbone interact. energy: -0.003 local terms energy: -86.231218 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -23.807 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: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -256.259585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.259585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.259585 (E_RNA) where: Base-Base interactions energy: -176.600 where: short stacking energy: -71.388 Base-Backbone interact. energy: -0.200 local terms energy: -79.459645 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -20.443 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: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -263.448144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.448144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.448144 (E_RNA) where: Base-Base interactions energy: -184.235 where: short stacking energy: -80.838 Base-Backbone interact. energy: -0.505 local terms energy: -78.709038 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.175 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: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -245.342180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.342180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.342180 (E_RNA) where: Base-Base interactions energy: -162.313 where: short stacking energy: -67.296 Base-Backbone interact. energy: 1.896 local terms energy: -84.925691 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -21.354 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: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -200.247180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.247180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.247180 (E_RNA) where: Base-Base interactions energy: -133.590 where: short stacking energy: -54.993 Base-Backbone interact. energy: -0.023 local terms energy: -66.634487 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -13.291 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -84.929049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.929049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.929049 (E_RNA) where: Base-Base interactions energy: -32.309 where: short stacking energy: -32.309 Base-Backbone interact. energy: -0.306 local terms energy: -52.313960 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -5.427 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -170.586925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.586925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.586925 (E_RNA) where: Base-Base interactions energy: -99.252 where: short stacking energy: -39.739 Base-Backbone interact. energy: 1.130 local terms energy: -72.464772 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -10.643 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: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -101.664639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.664639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.664639 (E_RNA) where: Base-Base interactions energy: -49.427 where: short stacking energy: -26.526 Base-Backbone interact. energy: -0.300 local terms energy: -51.937464 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -7.181 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: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -276.982566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.982566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.982566 (E_RNA) where: Base-Base interactions energy: -190.542 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.038 local terms energy: -86.402785 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -23.280 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -282.048132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.048132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.048132 (E_RNA) where: Base-Base interactions energy: -196.501 where: short stacking energy: -83.769 Base-Backbone interact. energy: 0.399 local terms energy: -85.946218 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -22.374 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -282.346213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.346213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.346213 (E_RNA) where: Base-Base interactions energy: -190.753 where: short stacking energy: -79.658 Base-Backbone interact. energy: -0.489 local terms energy: -91.104048 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -23.186 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: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -246.072188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.072188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.072188 (E_RNA) where: Base-Base interactions energy: -173.912 where: short stacking energy: -68.841 Base-Backbone interact. energy: 1.391 local terms energy: -73.550758 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -10.681 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -20.685 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -244.183125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.183125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.183125 (E_RNA) where: Base-Base interactions energy: -172.337 where: short stacking energy: -71.961 Base-Backbone interact. energy: -0.064 local terms energy: -71.781457 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -20.140 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: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -257.453429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.453429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.453429 (E_RNA) where: Base-Base interactions energy: -173.938 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.010 local terms energy: -83.505602 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -24.770 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: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -231.539081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.539081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.539081 (E_RNA) where: Base-Base interactions energy: -165.828 where: short stacking energy: -72.706 Base-Backbone interact. energy: 2.146 local terms energy: -67.856712 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -6.530 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -173.144527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.144527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.144527 (E_RNA) where: Base-Base interactions energy: -108.537 where: short stacking energy: -47.672 Base-Backbone interact. energy: -0.036 local terms energy: -64.571467 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -11.069 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: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -90.944726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.944726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.944726 (E_RNA) where: Base-Base interactions energy: -37.452 where: short stacking energy: -37.452 Base-Backbone interact. energy: -0.171 local terms energy: -53.321549 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -8.988 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -4.214 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: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -83.653223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.653223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.653223 (E_RNA) where: Base-Base interactions energy: -22.604 where: short stacking energy: -18.158 Base-Backbone interact. energy: -0.119 local terms energy: -60.930029 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -2.832 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -285.169456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.169456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.169456 (E_RNA) where: Base-Base interactions energy: -189.333 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.302 local terms energy: -95.534694 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -25.214 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: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -271.524060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.524060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.524060 (E_RNA) where: Base-Base interactions energy: -186.140 where: short stacking energy: -79.429 Base-Backbone interact. energy: -0.143 local terms energy: -85.241193 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -24.094 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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -272.381464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.381464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.381464 (E_RNA) where: Base-Base interactions energy: -188.086 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.248 local terms energy: -84.047376 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -14.508 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: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -262.509716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.509716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.509716 (E_RNA) where: Base-Base interactions energy: -193.958 where: short stacking energy: -80.215 Base-Backbone interact. energy: 0.439 local terms energy: -68.991447 where: bonds (distance) C4'-P energy: -8.600 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -5.458 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: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -258.840564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.840564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.840564 (E_RNA) where: Base-Base interactions energy: -173.837 where: short stacking energy: -76.925 Base-Backbone interact. energy: -0.002 local terms energy: -85.001385 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -22.584 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: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -255.599706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.599706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.599706 (E_RNA) where: Base-Base interactions energy: -178.619 where: short stacking energy: -64.764 Base-Backbone interact. energy: -0.020 local terms energy: -76.960758 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -10.813 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -230.887729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.887729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.887729 (E_RNA) where: Base-Base interactions energy: -158.216 where: short stacking energy: -68.919 Base-Backbone interact. energy: 0.375 local terms energy: -73.047568 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -17.868 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: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -173.900177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.900177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.900177 (E_RNA) where: Base-Base interactions energy: -107.649 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.006 local terms energy: -66.245283 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -11.913 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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -99.907783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.907783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.907783 (E_RNA) where: Base-Base interactions energy: -47.367 where: short stacking energy: -33.123 Base-Backbone interact. energy: -0.753 local terms energy: -51.787376 where: bonds (distance) C4'-P energy: -10.220 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: 0.946 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: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -100.069150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.069150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.069150 (E_RNA) where: Base-Base interactions energy: -36.342 where: short stacking energy: -35.117 Base-Backbone interact. energy: -0.196 local terms energy: -63.531490 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -9.701 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: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -286.817788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.817788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.817788 (E_RNA) where: Base-Base interactions energy: -198.615 where: short stacking energy: -86.404 Base-Backbone interact. energy: -0.316 local terms energy: -87.886358 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -26.533 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: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -276.605748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.605748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.605748 (E_RNA) where: Base-Base interactions energy: -186.714 where: short stacking energy: -77.672 Base-Backbone interact. energy: -0.338 local terms energy: -89.554532 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -24.111 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: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -271.202593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.202593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.202593 (E_RNA) where: Base-Base interactions energy: -190.482 where: short stacking energy: -71.865 Base-Backbone interact. energy: -0.059 local terms energy: -80.661911 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -23.043 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: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -250.343441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.343441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.343441 (E_RNA) where: Base-Base interactions energy: -169.535 where: short stacking energy: -66.820 Base-Backbone interact. energy: -0.647 local terms energy: -80.160910 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -23.337 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -251.628547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.628547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.628547 (E_RNA) where: Base-Base interactions energy: -170.007 where: short stacking energy: -69.433 Base-Backbone interact. energy: -0.060 local terms energy: -81.562136 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -19.823 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: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -259.799297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.799297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.799297 (E_RNA) where: Base-Base interactions energy: -176.979 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.012 local terms energy: -82.808653 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -10.149 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: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -246.144576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.144576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.144576 (E_RNA) where: Base-Base interactions energy: -168.704 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.001 local terms energy: -77.439812 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -20.906 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: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -175.704874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.704874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.704874 (E_RNA) where: Base-Base interactions energy: -105.474 where: short stacking energy: -45.512 Base-Backbone interact. energy: -0.082 local terms energy: -70.148182 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.000 (S_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: 483 Temperature: 1.300000 Total energy: -95.941858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.941858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.941858 (E_RNA) where: Base-Base interactions energy: -41.917 where: short stacking energy: -27.207 Base-Backbone interact. energy: -0.286 local terms energy: -53.738509 where: bonds (distance) C4'-P energy: -8.907 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -10.069 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: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -90.788673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.788673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.788673 (E_RNA) where: Base-Base interactions energy: -31.191 where: short stacking energy: -25.630 Base-Backbone interact. energy: -0.331 local terms energy: -59.266517 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -8.957 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: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -280.819441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.819441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.819441 (E_RNA) where: Base-Base interactions energy: -190.882 where: short stacking energy: -76.752 Base-Backbone interact. energy: -0.010 local terms energy: -89.927664 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -25.533 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: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -280.237420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.237420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.237420 (E_RNA) where: Base-Base interactions energy: -190.928 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.408 local terms energy: -88.901134 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -26.100 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: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -272.380310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.380310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.380310 (E_RNA) where: Base-Base interactions energy: -194.169 where: short stacking energy: -84.803 Base-Backbone interact. energy: 0.432 local terms energy: -78.643455 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -11.378 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: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -266.978964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.978964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.978964 (E_RNA) where: Base-Base interactions energy: -185.259 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.056 local terms energy: -81.664049 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -7.476 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -256.172206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.172206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.172206 (E_RNA) where: Base-Base interactions energy: -172.058 where: short stacking energy: -69.144 Base-Backbone interact. energy: -0.004 local terms energy: -84.110815 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -22.483 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: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -254.797819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.797819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.797819 (E_RNA) where: Base-Base interactions energy: -172.212 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.042 local terms energy: -82.544090 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.679 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: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -235.593370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.593370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.593370 (E_RNA) where: Base-Base interactions energy: -165.629 where: short stacking energy: -69.270 Base-Backbone interact. energy: -0.148 local terms energy: -69.816240 where: bonds (distance) C4'-P energy: -9.203 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -21.781 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: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -177.029387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.029387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.029387 (E_RNA) where: Base-Base interactions energy: -108.244 where: short stacking energy: -53.315 Base-Backbone interact. energy: -0.190 local terms energy: -68.595831 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -12.518 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: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -87.407872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.407872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.407872 (E_RNA) where: Base-Base interactions energy: -38.609 where: short stacking energy: -23.123 Base-Backbone interact. energy: -1.190 local terms energy: -47.608549 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -5.244 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: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -93.742922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.742922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.742922 (E_RNA) where: Base-Base interactions energy: -41.229 where: short stacking energy: -39.518 Base-Backbone interact. energy: -0.041 local terms energy: -52.473757 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -3.209 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: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -284.858778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.858778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.858778 (E_RNA) where: Base-Base interactions energy: -199.429 where: short stacking energy: -82.517 Base-Backbone interact. energy: -0.013 local terms energy: -85.417488 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -27.564 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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -274.450901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.450901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.450901 (E_RNA) where: Base-Base interactions energy: -183.476 where: short stacking energy: -76.075 Base-Backbone interact. energy: -0.053 local terms energy: -90.921670 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -25.399 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -280.315879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.315879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.315879 (E_RNA) where: Base-Base interactions energy: -194.578 where: short stacking energy: -85.248 Base-Backbone interact. energy: 0.334 local terms energy: -86.071399 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -267.399935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.399935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.399935 (E_RNA) where: Base-Base interactions energy: -181.591 where: short stacking energy: -64.457 Base-Backbone interact. energy: -0.536 local terms energy: -85.272059 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -17.221 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -253.810253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.810253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.810253 (E_RNA) where: Base-Base interactions energy: -173.578 where: short stacking energy: -75.749 Base-Backbone interact. energy: -0.020 local terms energy: -80.212006 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -19.992 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: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -247.689732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.689732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.689732 (E_RNA) where: Base-Base interactions energy: -176.103 where: short stacking energy: -71.999 Base-Backbone interact. energy: -0.104 local terms energy: -71.482615 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -9.268 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -20.669 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: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -195.693662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.693662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.693662 (E_RNA) where: Base-Base interactions energy: -122.535 where: short stacking energy: -61.714 Base-Backbone interact. energy: -0.458 local terms energy: -72.700194 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -5.647 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: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -169.543729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.543729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.543729 (E_RNA) where: Base-Base interactions energy: -108.430 where: short stacking energy: -49.242 Base-Backbone interact. energy: -0.401 local terms energy: -60.712422 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -12.384 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: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -98.169173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.169173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.169173 (E_RNA) where: Base-Base interactions energy: -38.176 where: short stacking energy: -34.486 Base-Backbone interact. energy: 0.084 local terms energy: -60.077528 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -3.305 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: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -89.605075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.605075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.605075 (E_RNA) where: Base-Base interactions energy: -31.363 where: short stacking energy: -31.363 Base-Backbone interact. energy: 0.258 local terms energy: -58.499351 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -4.799 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -281.355505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.355505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.355505 (E_RNA) where: Base-Base interactions energy: -198.971 where: short stacking energy: -81.818 Base-Backbone interact. energy: -0.121 local terms energy: -82.263287 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -25.250 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: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -278.831683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.831683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.831683 (E_RNA) where: Base-Base interactions energy: -188.251 where: short stacking energy: -84.246 Base-Backbone interact. energy: -0.013 local terms energy: -90.567014 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -20.966 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: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -272.070947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.070947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.070947 (E_RNA) where: Base-Base interactions energy: -187.827 where: short stacking energy: -83.079 Base-Backbone interact. energy: -0.214 local terms energy: -84.030233 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -23.915 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -268.178889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.178889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.178889 (E_RNA) where: Base-Base interactions energy: -179.662 where: short stacking energy: -78.411 Base-Backbone interact. energy: -0.004 local terms energy: -88.513440 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -24.164 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: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -263.403085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.403085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.403085 (E_RNA) where: Base-Base interactions energy: -178.313 where: short stacking energy: -72.390 Base-Backbone interact. energy: 1.394 local terms energy: -86.484316 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -22.809 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: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -251.495370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.495370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.495370 (E_RNA) where: Base-Base interactions energy: -171.206 where: short stacking energy: -67.080 Base-Backbone interact. energy: -0.433 local terms energy: -79.855972 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -23.731 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: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -183.819438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.819438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.819438 (E_RNA) where: Base-Base interactions energy: -118.029 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.595 local terms energy: -65.195721 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -11.180 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: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -166.472029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.472029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.472029 (E_RNA) where: Base-Base interactions energy: -96.104 where: short stacking energy: -52.927 Base-Backbone interact. energy: 0.199 local terms energy: -70.567176 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -15.366 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: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -93.160403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.160403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.160403 (E_RNA) where: Base-Base interactions energy: -30.892 where: short stacking energy: -26.082 Base-Backbone interact. energy: -0.080 local terms energy: -62.188648 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -4.889 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: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -85.778932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.778932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.778932 (E_RNA) where: Base-Base interactions energy: -28.517 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.962 local terms energy: -56.299518 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -11.970 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: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -280.592520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.592520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.592520 (E_RNA) where: Base-Base interactions energy: -192.983 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.004 local terms energy: -87.605595 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -26.968 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -274.321178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.321178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.321178 (E_RNA) where: Base-Base interactions energy: -188.318 where: short stacking energy: -74.514 Base-Backbone interact. energy: -0.018 local terms energy: -85.985520 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -24.765 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -267.990739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.990739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.990739 (E_RNA) where: Base-Base interactions energy: -181.415 where: short stacking energy: -73.734 Base-Backbone interact. energy: -0.007 local terms energy: -86.569513 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -22.884 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -248.512184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.512184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.512184 (E_RNA) where: Base-Base interactions energy: -174.965 where: short stacking energy: -69.749 Base-Backbone interact. energy: -0.004 local terms energy: -73.543699 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -21.507 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: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -258.767370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.767370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.767370 (E_RNA) where: Base-Base interactions energy: -186.566 where: short stacking energy: -70.367 Base-Backbone interact. energy: -0.028 local terms energy: -72.173008 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -21.784 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -243.954923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.954923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.954923 (E_RNA) where: Base-Base interactions energy: -173.169 where: short stacking energy: -69.824 Base-Backbone interact. energy: 0.019 local terms energy: -70.805194 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -19.244 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: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -216.466619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.466619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.466619 (E_RNA) where: Base-Base interactions energy: -147.175 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.225 local terms energy: -69.066566 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -14.150 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -178.176068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.176068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.176068 (E_RNA) where: Base-Base interactions energy: -116.066 where: short stacking energy: -51.975 Base-Backbone interact. energy: 1.735 local terms energy: -63.845135 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -14.796 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: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -90.912743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.912743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.912743 (E_RNA) where: Base-Base interactions energy: -39.149 where: short stacking energy: -26.044 Base-Backbone interact. energy: -0.426 local terms energy: -51.338477 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -7.369 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -82.027472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.027472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.027472 (E_RNA) where: Base-Base interactions energy: -28.711 where: short stacking energy: -24.864 Base-Backbone interact. energy: -0.140 local terms energy: -53.176524 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -9.619 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -4.119 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: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -285.246815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.246815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.246815 (E_RNA) where: Base-Base interactions energy: -195.219 where: short stacking energy: -84.157 Base-Backbone interact. energy: -0.001 local terms energy: -90.027397 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -24.837 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: 488 Temperature: 0.950000 Total energy: -265.634282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.634282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.634282 (E_RNA) where: Base-Base interactions energy: -182.147 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.033 local terms energy: -83.454135 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -21.398 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: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -276.605251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.605251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.605251 (E_RNA) where: Base-Base interactions energy: -191.690 where: short stacking energy: -76.754 Base-Backbone interact. energy: -0.034 local terms energy: -84.881544 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -20.520 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: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -253.954876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.954876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.954876 (E_RNA) where: Base-Base interactions energy: -176.037 where: short stacking energy: -72.647 Base-Backbone interact. energy: -0.048 local terms energy: -77.869864 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -18.799 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: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -264.597526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.597526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.597526 (E_RNA) where: Base-Base interactions energy: -183.687 where: short stacking energy: -79.883 Base-Backbone interact. energy: 4.126 local terms energy: -85.036080 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -23.774 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: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -241.890421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.890421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.890421 (E_RNA) where: Base-Base interactions energy: -165.174 where: short stacking energy: -67.372 Base-Backbone interact. energy: 2.272 local terms energy: -78.988506 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -20.810 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: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -231.710135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.710135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.710135 (E_RNA) where: Base-Base interactions energy: -164.953 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.203 local terms energy: -66.554734 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -14.733 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -195.234636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.234636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.234636 (E_RNA) where: Base-Base interactions energy: -119.627 where: short stacking energy: -56.434 Base-Backbone interact. energy: -0.120 local terms energy: -75.487397 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -16.506 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: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -96.224858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.224858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.224858 (E_RNA) where: Base-Base interactions energy: -32.019 where: short stacking energy: -30.188 Base-Backbone interact. energy: -1.382 local terms energy: -62.823671 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -2.278 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -94.538542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.538542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.538542 (E_RNA) where: Base-Base interactions energy: -38.175 where: short stacking energy: -26.351 Base-Backbone interact. energy: -0.486 local terms energy: -55.877900 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -10.011 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: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -289.088673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.088673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.088673 (E_RNA) where: Base-Base interactions energy: -197.257 where: short stacking energy: -79.710 Base-Backbone interact. energy: -0.307 local terms energy: -91.525404 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -23.995 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: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -275.987237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.987237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.987237 (E_RNA) where: Base-Base interactions energy: -185.302 where: short stacking energy: -74.621 Base-Backbone interact. energy: -0.692 local terms energy: -89.992905 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -11.059 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: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -264.168318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.168318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.168318 (E_RNA) where: Base-Base interactions energy: -183.772 where: short stacking energy: -77.485 Base-Backbone interact. energy: 0.818 local terms energy: -81.214165 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -25.574 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: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -254.858333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.858333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.858333 (E_RNA) where: Base-Base interactions energy: -174.657 where: short stacking energy: -77.737 Base-Backbone interact. energy: -0.046 local terms energy: -80.156085 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -21.337 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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -250.348413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.348413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.348413 (E_RNA) where: Base-Base interactions energy: -170.694 where: short stacking energy: -65.649 Base-Backbone interact. energy: -1.070 local terms energy: -78.584759 where: bonds (distance) C4'-P energy: -7.106 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -23.714 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: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -245.860408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.860408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.860408 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -74.036 Base-Backbone interact. energy: -0.006 local terms energy: -81.962518 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -22.614 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: 489 Temperature: 1.200000 Total energy: -234.432909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.432909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.432909 (E_RNA) where: Base-Base interactions energy: -165.801 where: short stacking energy: -71.545 Base-Backbone interact. energy: -0.083 local terms energy: -68.549019 where: bonds (distance) C4'-P energy: -9.703 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -17.464 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -89.344844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.344844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.344844 (E_RNA) where: Base-Base interactions energy: -33.547 where: short stacking energy: -14.451 Base-Backbone interact. energy: 0.101 local terms energy: -55.899447 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: 4.643 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: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -161.219463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.219463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.219463 (E_RNA) where: Base-Base interactions energy: -105.094 where: short stacking energy: -47.299 Base-Backbone interact. energy: -0.063 local terms energy: -56.062132 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -7.779 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -86.902150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.902150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.902150 (E_RNA) where: Base-Base interactions energy: -33.851 where: short stacking energy: -28.823 Base-Backbone interact. energy: -0.546 local terms energy: -52.504608 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: 0.652 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: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -285.911378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.911378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.911378 (E_RNA) where: Base-Base interactions energy: -194.965 where: short stacking energy: -83.918 Base-Backbone interact. energy: -0.012 local terms energy: -90.934171 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -19.576 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: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -284.987868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.987868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.987868 (E_RNA) where: Base-Base interactions energy: -195.510 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.650 local terms energy: -88.828457 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -24.130 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -272.214052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.214052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.214052 (E_RNA) where: Base-Base interactions energy: -192.427 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.064 local terms energy: -79.722415 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -22.204 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: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -265.042565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.042565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.042565 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -76.897 Base-Backbone interact. energy: 0.247 local terms energy: -79.563120 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -23.668 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -259.895190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.895190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.895190 (E_RNA) where: Base-Base interactions energy: -180.556 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.134 local terms energy: -79.205370 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -20.300 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: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -244.667651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.667651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.667651 (E_RNA) where: Base-Base interactions energy: -165.190 where: short stacking energy: -68.904 Base-Backbone interact. energy: -0.011 local terms energy: -79.466019 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -10.082 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: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -260.851142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.851142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.851142 (E_RNA) where: Base-Base interactions energy: -180.123 where: short stacking energy: -71.347 Base-Backbone interact. energy: -0.005 local terms energy: -80.723398 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -10.156 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: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -89.994358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.994358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.994358 (E_RNA) where: Base-Base interactions energy: -40.108 where: short stacking energy: -20.952 Base-Backbone interact. energy: -0.119 local terms energy: -49.767591 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -9.402 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -163.653884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.653884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.653884 (E_RNA) where: Base-Base interactions energy: -102.238 where: short stacking energy: -44.996 Base-Backbone interact. energy: -0.017 local terms energy: -61.399211 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -11.999 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: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -74.617241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.617241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.617241 (E_RNA) where: Base-Base interactions energy: -37.080 where: short stacking energy: -19.522 Base-Backbone interact. energy: -0.200 local terms energy: -37.337052 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -4.053 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -9.932 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -270.040075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.040075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.040075 (E_RNA) where: Base-Base interactions energy: -191.123 where: short stacking energy: -75.852 Base-Backbone interact. energy: 1.489 local terms energy: -80.405691 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -21.477 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: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -281.748542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.748542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.748542 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.576 local terms energy: -88.091417 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -22.047 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: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -276.169504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.169504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.169504 (E_RNA) where: Base-Base interactions energy: -189.836 where: short stacking energy: -79.125 Base-Backbone interact. energy: -0.771 local terms energy: -85.562922 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -25.572 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: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -263.788452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.788452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.788452 (E_RNA) where: Base-Base interactions energy: -177.888 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.304 local terms energy: -85.596359 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -23.855 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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -252.775506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.775506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.775506 (E_RNA) where: Base-Base interactions energy: -174.960 where: short stacking energy: -67.165 Base-Backbone interact. energy: -0.394 local terms energy: -77.420747 where: bonds (distance) C4'-P energy: -9.313 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -10.720 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: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -242.298334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.298334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.298334 (E_RNA) where: Base-Base interactions energy: -165.783 where: short stacking energy: -66.318 Base-Backbone interact. energy: -0.078 local terms energy: -76.437366 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -17.896 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: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -251.988828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.988828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.988828 (E_RNA) where: Base-Base interactions energy: -166.344 where: short stacking energy: -69.390 Base-Backbone interact. energy: -0.056 local terms energy: -85.588810 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -20.453 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: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -143.329782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.329782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.329782 (E_RNA) where: Base-Base interactions energy: -86.919 where: short stacking energy: -38.352 Base-Backbone interact. energy: 2.765 local terms energy: -59.175521 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -5.581 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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -87.403659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.403659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.403659 (E_RNA) where: Base-Base interactions energy: -30.031 where: short stacking energy: -27.073 Base-Backbone interact. energy: -0.100 local terms energy: -57.273009 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -8.663 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -9.784 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: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -88.898095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.898095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.898095 (E_RNA) where: Base-Base interactions energy: -26.754 where: short stacking energy: -26.754 Base-Backbone interact. energy: -0.133 local terms energy: -62.010603 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -1.497 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: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -284.251666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.251666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.251666 (E_RNA) where: Base-Base interactions energy: -193.793 where: short stacking energy: -76.875 Base-Backbone interact. energy: -0.001 local terms energy: -90.457310 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -24.044 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: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -276.139204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.139204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.139204 (E_RNA) where: Base-Base interactions energy: -190.501 where: short stacking energy: -78.823 Base-Backbone interact. energy: -0.011 local terms energy: -85.626556 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -25.474 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: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -278.605280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.605280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.605280 (E_RNA) where: Base-Base interactions energy: -191.255 where: short stacking energy: -76.271 Base-Backbone interact. energy: -0.003 local terms energy: -87.347253 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -25.119 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: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -271.268085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.268085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.268085 (E_RNA) where: Base-Base interactions energy: -186.909 where: short stacking energy: -75.126 Base-Backbone interact. energy: -0.246 local terms energy: -84.112579 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -24.866 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -244.158538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.158538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.158538 (E_RNA) where: Base-Base interactions energy: -162.312 where: short stacking energy: -70.918 Base-Backbone interact. energy: -0.000 local terms energy: -81.846336 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -20.816 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: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -254.770197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.770197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.770197 (E_RNA) where: Base-Base interactions energy: -179.847 where: short stacking energy: -70.236 Base-Backbone interact. energy: -0.068 local terms energy: -74.855799 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -17.061 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: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -234.289132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.289132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.289132 (E_RNA) where: Base-Base interactions energy: -157.250 where: short stacking energy: -64.476 Base-Backbone interact. energy: -0.013 local terms energy: -77.025543 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -15.781 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -146.298728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.298728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.298728 (E_RNA) where: Base-Base interactions energy: -90.325 where: short stacking energy: -47.135 Base-Backbone interact. energy: -0.062 local terms energy: -55.911584 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -10.325 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -11.614 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -87.951725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.951725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.951725 (E_RNA) where: Base-Base interactions energy: -31.331 where: short stacking energy: -30.737 Base-Backbone interact. energy: -0.281 local terms energy: -56.339657 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -10.428 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: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -89.356374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.356374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.356374 (E_RNA) where: Base-Base interactions energy: -31.242 where: short stacking energy: -30.017 Base-Backbone interact. energy: -1.491 local terms energy: -56.623207 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -4.188 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: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -284.183666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.183666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.183666 (E_RNA) where: Base-Base interactions energy: -193.143 where: short stacking energy: -79.603 Base-Backbone interact. energy: -0.100 local terms energy: -90.941488 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -256.127922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.127922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.127922 (E_RNA) where: Base-Base interactions energy: -166.644 where: short stacking energy: -66.051 Base-Backbone interact. energy: -0.143 local terms energy: -89.340914 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -21.604 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: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -276.890850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.890850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.890850 (E_RNA) where: Base-Base interactions energy: -189.815 where: short stacking energy: -75.985 Base-Backbone interact. energy: -0.617 local terms energy: -86.459136 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -24.387 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: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -245.734307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.734307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.734307 (E_RNA) where: Base-Base interactions energy: -173.482 where: short stacking energy: -73.006 Base-Backbone interact. energy: -0.036 local terms energy: -72.216672 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -17.640 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: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -250.279867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.279867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.279867 (E_RNA) where: Base-Base interactions energy: -169.170 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.074 local terms energy: -81.035373 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -11.293 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: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -245.841572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.841572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.841572 (E_RNA) where: Base-Base interactions energy: -166.618 where: short stacking energy: -58.798 Base-Backbone interact. energy: -1.335 local terms energy: -77.888295 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -21.322 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: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -242.092877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.092877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.092877 (E_RNA) where: Base-Base interactions energy: -167.068 where: short stacking energy: -62.912 Base-Backbone interact. energy: -0.161 local terms energy: -74.863786 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -18.618 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -147.864274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.864274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.864274 (E_RNA) where: Base-Base interactions energy: -84.645 where: short stacking energy: -38.436 Base-Backbone interact. energy: -0.038 local terms energy: -63.180873 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -8.558 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -95.355956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.355956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.355956 (E_RNA) where: Base-Base interactions energy: -39.761 where: short stacking energy: -35.082 Base-Backbone interact. energy: -0.119 local terms energy: -55.475764 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -6.455 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: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -84.992074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.992074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.992074 (E_RNA) where: Base-Base interactions energy: -37.073 where: short stacking energy: -27.045 Base-Backbone interact. energy: -0.188 local terms energy: -47.731350 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -3.328 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: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -279.033680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.033680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.033680 (E_RNA) where: Base-Base interactions energy: -192.137 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.093 local terms energy: -86.802977 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -26.162 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -265.847317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.847317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.847317 (E_RNA) where: Base-Base interactions energy: -182.820 where: short stacking energy: -75.270 Base-Backbone interact. energy: -0.085 local terms energy: -82.942226 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -11.705 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: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -270.287165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.287165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.287165 (E_RNA) where: Base-Base interactions energy: -189.135 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.003 local terms energy: -81.148186 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -24.145 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: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -246.714467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.714467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.714467 (E_RNA) where: Base-Base interactions energy: -165.226 where: short stacking energy: -68.512 Base-Backbone interact. energy: 0.495 local terms energy: -81.983806 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -20.141 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: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -264.872856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.872856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.872856 (E_RNA) where: Base-Base interactions energy: -180.985 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.002 local terms energy: -83.885763 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -25.259 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: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -262.761559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.761559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.761559 (E_RNA) where: Base-Base interactions energy: -179.442 where: short stacking energy: -73.106 Base-Backbone interact. energy: -0.077 local terms energy: -83.242052 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -20.596 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: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -241.102619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.102619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.102619 (E_RNA) where: Base-Base interactions energy: -163.457 where: short stacking energy: -70.008 Base-Backbone interact. energy: -0.009 local terms energy: -77.637230 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -23.521 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -95.589486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.589486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.589486 (E_RNA) where: Base-Base interactions energy: -39.035 where: short stacking energy: -35.768 Base-Backbone interact. energy: -0.001 local terms energy: -56.552996 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -6.331 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: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -83.469733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.469733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.469733 (E_RNA) where: Base-Base interactions energy: -32.898 where: short stacking energy: -29.554 Base-Backbone interact. energy: -0.191 local terms energy: -50.381354 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -8.220 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: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -85.044810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.044810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.044810 (E_RNA) where: Base-Base interactions energy: -35.315 where: short stacking energy: -25.835 Base-Backbone interact. energy: -0.685 local terms energy: -49.044233 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -7.054 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: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -282.682595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.682595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.682595 (E_RNA) where: Base-Base interactions energy: -193.900 where: short stacking energy: -84.187 Base-Backbone interact. energy: -0.005 local terms energy: -88.777900 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -25.538 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: 495 Temperature: 0.950000 Total energy: -281.101376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.101376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.101376 (E_RNA) where: Base-Base interactions energy: -193.559 where: short stacking energy: -80.825 Base-Backbone interact. energy: -0.002 local terms energy: -87.540370 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -24.439 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -259.090904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.090904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.090904 (E_RNA) where: Base-Base interactions energy: -173.214 where: short stacking energy: -74.161 Base-Backbone interact. energy: -0.086 local terms energy: -85.790806 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -24.165 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: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -262.013859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.013859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.013859 (E_RNA) where: Base-Base interactions energy: -179.789 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.001 local terms energy: -82.224451 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -23.290 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: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -251.169534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.169534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.169534 (E_RNA) where: Base-Base interactions energy: -175.133 where: short stacking energy: -78.634 Base-Backbone interact. energy: 0.283 local terms energy: -76.319130 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -20.084 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -252.335305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.335305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.335305 (E_RNA) where: Base-Base interactions energy: -175.818 where: short stacking energy: -69.668 Base-Backbone interact. energy: -0.030 local terms energy: -76.487668 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -21.707 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: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -237.578064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.578064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.578064 (E_RNA) where: Base-Base interactions energy: -162.256 where: short stacking energy: -63.951 Base-Backbone interact. energy: -0.124 local terms energy: -75.197382 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -19.557 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: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -105.035418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.035418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.035418 (E_RNA) where: Base-Base interactions energy: -42.541 where: short stacking energy: -30.725 Base-Backbone interact. energy: -0.140 local terms energy: -62.354337 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -6.446 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: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -93.718708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.718708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.718708 (E_RNA) where: Base-Base interactions energy: -32.224 where: short stacking energy: -28.928 Base-Backbone interact. energy: -0.011 local terms energy: -61.483618 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -5.850 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: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -83.562565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.562565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.562565 (E_RNA) where: Base-Base interactions energy: -29.474 where: short stacking energy: -27.997 Base-Backbone interact. energy: -0.095 local terms energy: -53.993923 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -8.837 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -1.450 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: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -278.029858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.029858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.029858 (E_RNA) where: Base-Base interactions energy: -192.350 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.003 local terms energy: -85.677041 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -23.465 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: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -279.240988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.240988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.240988 (E_RNA) where: Base-Base interactions energy: -189.612 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.159 local terms energy: -89.469965 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -14.961 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: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -270.290105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.290105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.290105 (E_RNA) where: Base-Base interactions energy: -188.514 where: short stacking energy: -81.237 Base-Backbone interact. energy: -0.003 local terms energy: -81.773793 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -23.184 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: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -261.321615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.321615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.321615 (E_RNA) where: Base-Base interactions energy: -179.504 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.240 local terms energy: -81.577361 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -24.374 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: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -246.354689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.354689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.354689 (E_RNA) where: Base-Base interactions energy: -173.804 where: short stacking energy: -67.131 Base-Backbone interact. energy: -0.091 local terms energy: -72.459047 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -5.275 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: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -241.247586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.247586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.247586 (E_RNA) where: Base-Base interactions energy: -167.935 where: short stacking energy: -65.614 Base-Backbone interact. energy: -0.917 local terms energy: -72.396040 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -18.539 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: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -230.304336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.304336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.304336 (E_RNA) where: Base-Base interactions energy: -153.779 where: short stacking energy: -68.224 Base-Backbone interact. energy: -0.756 local terms energy: -75.769349 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -23.087 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: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -96.461101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.461101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.461101 (E_RNA) where: Base-Base interactions energy: -41.643 where: short stacking energy: -37.846 Base-Backbone interact. energy: -0.103 local terms energy: -54.715939 where: bonds (distance) C4'-P energy: -8.546 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -10.312 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: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -102.915655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.915655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915655 (E_RNA) where: Base-Base interactions energy: -52.923 where: short stacking energy: -21.204 Base-Backbone interact. energy: -0.644 local terms energy: -49.349144 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: 0.681 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: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -80.368933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.368933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.368933 (E_RNA) where: Base-Base interactions energy: -19.853 where: short stacking energy: -18.982 Base-Backbone interact. energy: -0.294 local terms energy: -60.222028 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -6.713 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: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -283.598637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.598637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.598637 (E_RNA) where: Base-Base interactions energy: -194.415 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.588 local terms energy: -88.595828 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -24.451 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: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -275.339020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.339020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.339020 (E_RNA) where: Base-Base interactions energy: -185.448 where: short stacking energy: -78.054 Base-Backbone interact. energy: 0.346 local terms energy: -90.237043 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -24.482 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: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -268.515396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.515396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.515396 (E_RNA) where: Base-Base interactions energy: -189.335 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.027 local terms energy: -79.153157 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -8.965 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: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -274.316869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.316869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.316869 (E_RNA) where: Base-Base interactions energy: -187.773 where: short stacking energy: -73.016 Base-Backbone interact. energy: -0.450 local terms energy: -86.093511 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -24.331 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -267.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.909362 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -71.057 Base-Backbone interact. energy: -0.037 local terms energy: -79.410356 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -13.046 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: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -242.858880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.858880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.858880 (E_RNA) where: Base-Base interactions energy: -173.962 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.048 local terms energy: -68.849175 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -17.588 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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -253.864081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.864081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.864081 (E_RNA) where: Base-Base interactions energy: -170.793 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.091 local terms energy: -82.979260 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -21.232 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: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -106.505446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.505446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.505446 (E_RNA) where: Base-Base interactions energy: -47.305 where: short stacking energy: -33.362 Base-Backbone interact. energy: -0.200 local terms energy: -59.000525 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -6.105 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: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -78.273399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.273399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.273399 (E_RNA) where: Base-Base interactions energy: -22.030 where: short stacking energy: -19.143 Base-Backbone interact. energy: -0.130 local terms energy: -56.113419 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -7.612 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: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -73.992104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.992104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.992104 (E_RNA) where: Base-Base interactions energy: -24.628 where: short stacking energy: -21.943 Base-Backbone interact. energy: -0.941 local terms energy: -48.423398 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -4.415 tors. eta vs tors. theta energy: -2.351 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: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -282.015409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.015409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.015409 (E_RNA) where: Base-Base interactions energy: -198.709 where: short stacking energy: -80.557 Base-Backbone interact. energy: -0.013 local terms energy: -83.293023 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -24.645 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -267.912224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.912224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.912224 (E_RNA) where: Base-Base interactions energy: -183.590 where: short stacking energy: -74.689 Base-Backbone interact. energy: 0.685 local terms energy: -85.007148 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -22.962 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: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -268.851519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.851519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.851519 (E_RNA) where: Base-Base interactions energy: -179.799 where: short stacking energy: -73.455 Base-Backbone interact. energy: -1.330 local terms energy: -87.723181 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -10.235 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: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -269.620746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.620746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.620746 (E_RNA) where: Base-Base interactions energy: -183.723 where: short stacking energy: -76.231 Base-Backbone interact. energy: -0.008 local terms energy: -85.890612 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -22.702 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: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -264.120297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.120297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.120297 (E_RNA) where: Base-Base interactions energy: -188.876 where: short stacking energy: -75.813 Base-Backbone interact. energy: 2.149 local terms energy: -77.393001 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -259.096647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.096647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.096647 (E_RNA) where: Base-Base interactions energy: -182.014 where: short stacking energy: -70.200 Base-Backbone interact. energy: 0.601 local terms energy: -77.683751 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -21.587 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: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -247.694241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.694241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.694241 (E_RNA) where: Base-Base interactions energy: -169.159 where: short stacking energy: -72.768 Base-Backbone interact. energy: -0.310 local terms energy: -78.225533 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -19.984 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: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -104.961421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.961421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.961421 (E_RNA) where: Base-Base interactions energy: -47.968 where: short stacking energy: -29.563 Base-Backbone interact. energy: -0.120 local terms energy: -56.872960 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -14.254 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: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -85.403421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.403421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.403421 (E_RNA) where: Base-Base interactions energy: -33.208 where: short stacking energy: -29.847 Base-Backbone interact. energy: -0.104 local terms energy: -52.091623 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -4.639 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: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -92.535843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.535843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.535843 (E_RNA) where: Base-Base interactions energy: -30.605 where: short stacking energy: -30.605 Base-Backbone interact. energy: -0.092 local terms energy: -61.839537 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -9.502 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: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -290.072551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.072551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.072551 (E_RNA) where: Base-Base interactions energy: -195.858 where: short stacking energy: -78.029 Base-Backbone interact. energy: -0.533 local terms energy: -93.681701 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -26.018 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: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -270.470692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.470692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.470692 (E_RNA) where: Base-Base interactions energy: -185.373 where: short stacking energy: -79.582 Base-Backbone interact. energy: -0.560 local terms energy: -84.538396 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -26.039 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: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -256.483312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.483312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.483312 (E_RNA) where: Base-Base interactions energy: -178.622 where: short stacking energy: -65.833 Base-Backbone interact. energy: -0.004 local terms energy: -77.857737 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -20.038 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: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -255.418874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.418874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.418874 (E_RNA) where: Base-Base interactions energy: -175.207 where: short stacking energy: -70.298 Base-Backbone interact. energy: -0.063 local terms energy: -80.148971 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -11.196 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: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -263.322328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.322328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.322328 (E_RNA) where: Base-Base interactions energy: -182.922 where: short stacking energy: -75.541 Base-Backbone interact. energy: -0.003 local terms energy: -80.398273 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -25.925 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -238.681480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.681480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.681480 (E_RNA) where: Base-Base interactions energy: -174.573 where: short stacking energy: -64.077 Base-Backbone interact. energy: 0.451 local terms energy: -64.559806 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -2.566 tors. eta vs tors. theta energy: -14.013 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: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -227.188186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.188186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.188186 (E_RNA) where: Base-Base interactions energy: -149.622 where: short stacking energy: -62.399 Base-Backbone interact. energy: -0.019 local terms energy: -77.547120 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -20.484 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: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -87.032063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.032063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.032063 (E_RNA) where: Base-Base interactions energy: -30.885 where: short stacking energy: -30.885 Base-Backbone interact. energy: -0.215 local terms energy: -55.932104 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -5.389 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: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -87.370098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.370098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.370098 (E_RNA) where: Base-Base interactions energy: -33.861 where: short stacking energy: -28.172 Base-Backbone interact. energy: -0.070 local terms energy: -53.439312 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -9.221 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -93.062417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.062417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.062417 (E_RNA) where: Base-Base interactions energy: -43.217 where: short stacking energy: -40.359 Base-Backbone interact. energy: 2.794 local terms energy: -52.639290 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -8.470 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: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -283.171807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.171807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.171807 (E_RNA) where: Base-Base interactions energy: -192.137 where: short stacking energy: -79.456 Base-Backbone interact. energy: -0.289 local terms energy: -90.746149 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -23.713 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: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -281.074620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.074620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.074620 (E_RNA) where: Base-Base interactions energy: -192.603 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.003 local terms energy: -88.468988 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -9.612 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: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -257.294658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.294658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.294658 (E_RNA) where: Base-Base interactions energy: -171.121 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.004 local terms energy: -86.169395 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -273.504077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.504077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.504077 (E_RNA) where: Base-Base interactions energy: -185.704 where: short stacking energy: -76.840 Base-Backbone interact. energy: -0.202 local terms energy: -87.598140 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -23.868 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: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -247.757557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.757557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.757557 (E_RNA) where: Base-Base interactions energy: -173.342 where: short stacking energy: -70.822 Base-Backbone interact. energy: -0.306 local terms energy: -74.109312 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -21.170 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: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -234.801585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.801585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.801585 (E_RNA) where: Base-Base interactions energy: -157.733 where: short stacking energy: -55.769 Base-Backbone interact. energy: -0.124 local terms energy: -76.945105 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -11.502 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: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -216.121114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.121114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.121114 (E_RNA) where: Base-Base interactions energy: -148.236 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.061 local terms energy: -67.823521 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: -19.211 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: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -100.855508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.855508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.855508 (E_RNA) where: Base-Base interactions energy: -44.420 where: short stacking energy: -33.703 Base-Backbone interact. energy: 1.358 local terms energy: -57.793459 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -6.501 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: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -88.363454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.363454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.363454 (E_RNA) where: Base-Base interactions energy: -33.183 where: short stacking energy: -20.286 Base-Backbone interact. energy: -0.180 local terms energy: -55.000271 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -6.736 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: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -105.000065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.000065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.000065 (E_RNA) where: Base-Base interactions energy: -53.849 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.164 local terms energy: -50.986796 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -6.170 flat angles P-C4'-P energy: -6.677 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: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -281.559210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.559210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.559210 (E_RNA) where: Base-Base interactions energy: -194.861 where: short stacking energy: -82.642 Base-Backbone interact. energy: -0.083 local terms energy: -86.614911 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -25.094 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: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -278.915545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.915545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.915545 (E_RNA) where: Base-Base interactions energy: -194.387 where: short stacking energy: -81.373 Base-Backbone interact. energy: -0.589 local terms energy: -83.940320 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -10.873 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: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -261.567514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.567514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.567514 (E_RNA) where: Base-Base interactions energy: -171.145 where: short stacking energy: -72.430 Base-Backbone interact. energy: -0.098 local terms energy: -90.323603 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -25.879 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: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -269.840014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.840014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.840014 (E_RNA) where: Base-Base interactions energy: -189.873 where: short stacking energy: -73.945 Base-Backbone interact. energy: -0.101 local terms energy: -79.865711 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.748 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: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -245.787835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.787835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.787835 (E_RNA) where: Base-Base interactions energy: -168.665 where: short stacking energy: -73.455 Base-Backbone interact. energy: -0.243 local terms energy: -76.879697 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -21.187 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -245.608091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608091 (E_RNA) where: Base-Base interactions energy: -164.802 where: short stacking energy: -73.848 Base-Backbone interact. energy: -0.009 local terms energy: -80.796474 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -13.953 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: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -220.323269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.323269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.323269 (E_RNA) where: Base-Base interactions energy: -154.477 where: short stacking energy: -59.670 Base-Backbone interact. energy: -0.069 local terms energy: -65.777537 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -10.870 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: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -99.374834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.374834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.374834 (E_RNA) where: Base-Base interactions energy: -43.634 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.102 local terms energy: -55.638944 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -8.233 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: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -86.041628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.041628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.041628 (E_RNA) where: Base-Base interactions energy: -33.136 where: short stacking energy: -23.600 Base-Backbone interact. energy: -0.029 local terms energy: -52.875819 where: bonds (distance) C4'-P energy: -9.800 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: 1.712 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: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -81.625652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.625652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.625652 (E_RNA) where: Base-Base interactions energy: -32.939 where: short stacking energy: -24.809 Base-Backbone interact. energy: -0.221 local terms energy: -48.465208 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -8.210 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14015205 moves confirmed later: 15969128 all moves confirmed: 29984333 percent of confirmed moves: 3.748042 current total energy: -257.634550 recalc. total energy: -257.634550 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13582630 moves confirmed later: 15401075 all moves confirmed: 28983705 percent of confirmed moves: 3.622963 current total energy: -250.195374 recalc. total energy: -250.195374 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15194152 moves confirmed later: 17467277 all moves confirmed: 32661429 percent of confirmed moves: 4.082679 current total energy: -221.859494 recalc. total energy: -221.859494 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16058198 moves confirmed later: 18617572 all moves confirmed: 34675770 percent of confirmed moves: 4.334471 current total energy: -211.389940 recalc. total energy: -211.389940 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 12770105 moves confirmed later: 14350406 all moves confirmed: 27120511 percent of confirmed moves: 3.390064 current total energy: -204.169309 recalc. total energy: -204.169309 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23115966 moves confirmed later: 27906113 all moves confirmed: 51022079 percent of confirmed moves: 6.377760 current total energy: -185.818807 recalc. total energy: -185.818807 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13595799 moves confirmed later: 15415838 all moves confirmed: 29011637 percent of confirmed moves: 3.626455 current total energy: -193.525760 recalc. total energy: -193.525760 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14114615 moves confirmed later: 16154335 all moves confirmed: 30268950 percent of confirmed moves: 3.783619 current total energy: -29.395178 recalc. total energy: -29.395178 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 29396848 moves confirmed later: 36118703 all moves confirmed: 65515551 percent of confirmed moves: 8.189444 current total energy: -50.466837 recalc. total energy: -50.466837 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 29111064 moves confirmed later: 35724909 all moves confirmed: 64835973 percent of confirmed moves: 8.104497 current total energy: -25.255909 recalc. total energy: -25.255909 out arg RESULTS//1/DNMTRNA-2cb0a784_01 Time of doing 8000000 iterations: 2523.329 seconds