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/tRF023SimRNAweb-6f646547/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRF023SimRNAweb-6f646547/inputs/seq.fa: 1 curr_seq: _UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/tRF023SimRNAweb-6f646547/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRF023SimRNAweb-6f646547/inputs/seq.fa: 1 curr_seq: _UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/tRF023SimRNAweb-6f646547/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRF023SimRNAweb-6f646547/inputs/seq.fa: 1 curr_seq: _UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/tRF023SimRNAweb-6f646547/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRF023SimRNAweb-6f646547/inputs/seq.fa: 1 curr_seq: _UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/tRF023SimRNAweb-6f646547/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRF023SimRNAweb-6f646547/inputs/seq.fa: 1 curr_seq: _UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/tRF023SimRNAweb-6f646547/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRF023SimRNAweb-6f646547/inputs/seq.fa: 1 curr_seq: _UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/tRF023SimRNAweb-6f646547/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRF023SimRNAweb-6f646547/inputs/seq.fa: 1 curr_seq: _UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/tRF023SimRNAweb-6f646547/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRF023SimRNAweb-6f646547/inputs/seq.fa: 1 curr_seq: _UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/tRF023SimRNAweb-6f646547/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRF023SimRNAweb-6f646547/inputs/seq.fa: 1 curr_seq: _UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/tRF023SimRNAweb-6f646547/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/tRF023SimRNAweb-6f646547/inputs/seq.fa: 1 curr_seq: _UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCUGGUAGUCUAGUGGUUAGGAUUCGGU 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: -114.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282641 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -114.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282641 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -114.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282641 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -114.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282641 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -114.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282641 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -114.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282641 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -114.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282641 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -114.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282641 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -114.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282641 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -114.282641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282641 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 2 Temperature: 0.900000 Total energy: -197.891669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.891669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.891669 (E_RNA) where: Base-Base interactions energy: -102.213 where: short stacking energy: -73.852 Base-Backbone interact. energy: -0.188 local terms energy: -95.490889 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -17.527 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.138295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.138295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.138295 (E_RNA) where: Base-Base interactions energy: -78.525 where: short stacking energy: -70.775 Base-Backbone interact. energy: -0.028 local terms energy: -91.585536 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -13.056 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -160.367582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.367582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.367582 (E_RNA) where: Base-Base interactions energy: -71.641 where: short stacking energy: -62.504 Base-Backbone interact. energy: -0.905 local terms energy: -87.821662 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -10.793 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -157.661102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.661102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.661102 (E_RNA) where: Base-Base interactions energy: -74.628 where: short stacking energy: -74.628 Base-Backbone interact. energy: -0.012 local terms energy: -83.021031 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -141.022191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.022191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.022191 (E_RNA) where: Base-Base interactions energy: -55.337 where: short stacking energy: -53.651 Base-Backbone interact. energy: -0.141 local terms energy: -85.544316 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -9.794 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -150.445716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.445716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.445716 (E_RNA) where: Base-Base interactions energy: -60.751 where: short stacking energy: -55.354 Base-Backbone interact. energy: -0.221 local terms energy: -89.473796 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -134.393171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.393171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.393171 (E_RNA) where: Base-Base interactions energy: -55.683 where: short stacking energy: -52.822 Base-Backbone interact. energy: -0.132 local terms energy: -78.578368 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -117.767762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.767762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.767762 (E_RNA) where: Base-Base interactions energy: -55.932 where: short stacking energy: -52.142 Base-Backbone interact. energy: -0.082 local terms energy: -61.753779 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -8.837 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -113.668437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.668437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.668437 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -110.799586 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -113.668437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.668437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.668437 (E_RNA) where: Base-Base interactions energy: -2.869 where: short stacking energy: -2.869 Base-Backbone interact. energy: -0.000 local terms energy: -110.799586 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -228.092150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.092150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.092150 (E_RNA) where: Base-Base interactions energy: -129.296 where: short stacking energy: -76.236 Base-Backbone interact. energy: -0.274 local terms energy: -98.522126 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -19.112 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -183.919417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.919417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.919417 (E_RNA) where: Base-Base interactions energy: -97.247 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.349 local terms energy: -86.323005 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -13.316 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -184.251242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.251242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.251242 (E_RNA) where: Base-Base interactions energy: -96.618 where: short stacking energy: -67.110 Base-Backbone interact. energy: -0.484 local terms energy: -87.149535 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -10.829 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -172.892933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.892933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.892933 (E_RNA) where: Base-Base interactions energy: -84.620 where: short stacking energy: -70.348 Base-Backbone interact. energy: -0.273 local terms energy: -87.999875 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -13.257 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -148.301752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.301752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.301752 (E_RNA) where: Base-Base interactions energy: -66.481 where: short stacking energy: -54.777 Base-Backbone interact. energy: -0.118 local terms energy: -81.703299 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -12.446 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -138.296035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.296035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.296035 (E_RNA) where: Base-Base interactions energy: -61.880 where: short stacking energy: -36.450 Base-Backbone interact. energy: 1.109 local terms energy: -77.525835 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -0.725 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.766599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.766599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.766599 (E_RNA) where: Base-Base interactions energy: -58.520 where: short stacking energy: -34.603 Base-Backbone interact. energy: -0.314 local terms energy: -65.933161 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -120.516895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516895 (E_RNA) where: Base-Base interactions energy: -55.817 where: short stacking energy: -37.152 Base-Backbone interact. energy: 0.164 local terms energy: -64.863631 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -6.438 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -114.117629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.117629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.117629 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -36.784 Base-Backbone interact. energy: -0.047 local terms energy: -71.574595 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -6.264 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -105.895654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.895654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.895654 (E_RNA) where: Base-Base interactions energy: -33.439 where: short stacking energy: -32.454 Base-Backbone interact. energy: -0.255 local terms energy: -72.201823 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -226.550952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.550952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.550952 (E_RNA) where: Base-Base interactions energy: -127.557 where: short stacking energy: -76.724 Base-Backbone interact. energy: -0.456 local terms energy: -98.537375 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -22.280 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: 4 Temperature: 0.950000 Total energy: -205.256721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.256721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.256721 (E_RNA) where: Base-Base interactions energy: -116.348 where: short stacking energy: -76.042 Base-Backbone interact. energy: 0.960 local terms energy: -89.869130 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -194.326840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.326840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.326840 (E_RNA) where: Base-Base interactions energy: -103.776 where: short stacking energy: -67.796 Base-Backbone interact. energy: -0.244 local terms energy: -90.306502 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -138.658267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.658267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.658267 (E_RNA) where: Base-Base interactions energy: -66.065 where: short stacking energy: -39.582 Base-Backbone interact. energy: -2.168 local terms energy: -70.425709 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -1.860 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -135.997302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.997302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.997302 (E_RNA) where: Base-Base interactions energy: -60.917 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.871 local terms energy: -74.209160 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -9.705 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -144.609587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.609587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.609587 (E_RNA) where: Base-Base interactions energy: -76.279 where: short stacking energy: -54.377 Base-Backbone interact. energy: -0.488 local terms energy: -67.842446 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -6.792 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -125.846767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.846767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.846767 (E_RNA) where: Base-Base interactions energy: -59.132 where: short stacking energy: -34.124 Base-Backbone interact. energy: 1.332 local terms energy: -68.046676 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: 1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -121.717397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.717397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.717397 (E_RNA) where: Base-Base interactions energy: -57.367 where: short stacking energy: -52.327 Base-Backbone interact. energy: -0.090 local terms energy: -64.260566 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -9.690 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -158.577022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.577022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.577022 (E_RNA) where: Base-Base interactions energy: -91.061 where: short stacking energy: -49.894 Base-Backbone interact. energy: -0.637 local terms energy: -66.878940 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -10.568 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -105.144241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.144241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.144241 (E_RNA) where: Base-Base interactions energy: -46.485 where: short stacking energy: -33.579 Base-Backbone interact. energy: -0.327 local terms energy: -58.332640 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: 5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -230.166656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.166656 (E_RNA) where: Base-Base interactions energy: -144.016 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.124 local terms energy: -86.026444 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -11.218 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -239.027116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.027116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.027116 (E_RNA) where: Base-Base interactions energy: -150.860 where: short stacking energy: -81.224 Base-Backbone interact. energy: -0.169 local terms energy: -87.998535 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -15.660 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -204.691811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.691811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.691811 (E_RNA) where: Base-Base interactions energy: -123.766 where: short stacking energy: -63.196 Base-Backbone interact. energy: 1.536 local terms energy: -82.462090 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -13.522 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -177.403404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.403404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.403404 (E_RNA) where: Base-Base interactions energy: -92.902 where: short stacking energy: -50.702 Base-Backbone interact. energy: -0.184 local terms energy: -84.317002 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -14.378 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -178.241206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.241206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.241206 (E_RNA) where: Base-Base interactions energy: -97.526 where: short stacking energy: -62.723 Base-Backbone interact. energy: -0.472 local terms energy: -80.242305 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -12.286 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -128.278151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.278151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.278151 (E_RNA) where: Base-Base interactions energy: -55.423 where: short stacking energy: -46.508 Base-Backbone interact. energy: 0.353 local terms energy: -73.208116 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -5.894 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -128.492379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.492379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.492379 (E_RNA) where: Base-Base interactions energy: -51.481 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.078 local terms energy: -76.933150 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -161.057917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.057917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.057917 (E_RNA) where: Base-Base interactions energy: -87.273 where: short stacking energy: -45.160 Base-Backbone interact. energy: -0.986 local terms energy: -72.799740 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -6.301 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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -137.016631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.016631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.016631 (E_RNA) where: Base-Base interactions energy: -74.712 where: short stacking energy: -40.908 Base-Backbone interact. energy: 0.550 local terms energy: -62.855519 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -102.059814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.059814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.059814 (E_RNA) where: Base-Base interactions energy: -36.889 where: short stacking energy: -30.440 Base-Backbone interact. energy: -0.067 local terms energy: -65.103350 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -250.739974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.739974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.739974 (E_RNA) where: Base-Base interactions energy: -163.059 where: short stacking energy: -71.063 Base-Backbone interact. energy: -0.440 local terms energy: -87.240543 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -235.072928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.072928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.072928 (E_RNA) where: Base-Base interactions energy: -143.636 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.155 local terms energy: -91.281476 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -192.902171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.902171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.902171 (E_RNA) where: Base-Base interactions energy: -101.406 where: short stacking energy: -63.854 Base-Backbone interact. energy: -0.149 local terms energy: -91.347006 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -18.213 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: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -210.497175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.497175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.497175 (E_RNA) where: Base-Base interactions energy: -115.883 where: short stacking energy: -72.564 Base-Backbone interact. energy: -0.406 local terms energy: -94.208813 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -15.859 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: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -182.955242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.955242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.955242 (E_RNA) where: Base-Base interactions energy: -104.758 where: short stacking energy: -55.187 Base-Backbone interact. energy: -0.177 local terms energy: -78.019645 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -10.717 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -151.479583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.479583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.479583 (E_RNA) where: Base-Base interactions energy: -68.901 where: short stacking energy: -53.810 Base-Backbone interact. energy: -0.331 local terms energy: -82.247880 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -9.019 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -180.146010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.146010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.146010 (E_RNA) where: Base-Base interactions energy: -105.883 where: short stacking energy: -40.295 Base-Backbone interact. energy: -0.609 local terms energy: -73.654255 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -9.576 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: 6 Temperature: 1.250000 Total energy: -120.221815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.221815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.221815 (E_RNA) where: Base-Base interactions energy: -52.709 where: short stacking energy: -51.224 Base-Backbone interact. energy: -0.059 local terms energy: -67.454324 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -119.456010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.456010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.456010 (E_RNA) where: Base-Base interactions energy: -55.354 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.142 local terms energy: -63.959584 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -3.481 tors. eta vs tors. theta energy: -4.412 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -150.971304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.971304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.971304 (E_RNA) where: Base-Base interactions energy: -93.535 where: short stacking energy: -34.435 Base-Backbone interact. energy: -0.581 local terms energy: -56.854766 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -257.440170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.440170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.440170 (E_RNA) where: Base-Base interactions energy: -161.307 where: short stacking energy: -87.964 Base-Backbone interact. energy: -0.344 local terms energy: -95.789421 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -277.523329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.523329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.523329 (E_RNA) where: Base-Base interactions energy: -186.882 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.824 local terms energy: -89.817714 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -241.042661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.042661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.042661 (E_RNA) where: Base-Base interactions energy: -133.854 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.633 local terms energy: -106.555130 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -24.971 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -234.098516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.098516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.098516 (E_RNA) where: Base-Base interactions energy: -136.611 where: short stacking energy: -79.423 Base-Backbone interact. energy: -0.181 local terms energy: -97.306918 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -12.370 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -221.792901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.792901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.792901 (E_RNA) where: Base-Base interactions energy: -134.794 where: short stacking energy: -68.214 Base-Backbone interact. energy: -0.907 local terms energy: -86.091766 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -15.175 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -144.398098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.398098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.398098 (E_RNA) where: Base-Base interactions energy: -65.521 where: short stacking energy: -47.908 Base-Backbone interact. energy: -0.531 local terms energy: -78.345447 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -9.746 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -123.694935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.694935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.694935 (E_RNA) where: Base-Base interactions energy: -60.121 where: short stacking energy: -36.584 Base-Backbone interact. energy: -0.309 local terms energy: -63.264867 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -3.657 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -123.291520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.291520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.291520 (E_RNA) where: Base-Base interactions energy: -58.972 where: short stacking energy: -47.702 Base-Backbone interact. energy: -1.055 local terms energy: -63.264544 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -0.592 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: 7 Temperature: 1.300000 Total energy: -104.007059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.007059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.007059 (E_RNA) where: Base-Base interactions energy: -35.233 where: short stacking energy: -31.659 Base-Backbone interact. energy: 0.574 local terms energy: -69.348043 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -4.385 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: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -172.009229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.009229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.009229 (E_RNA) where: Base-Base interactions energy: -94.744 where: short stacking energy: -42.808 Base-Backbone interact. energy: -0.241 local terms energy: -77.024362 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -318.686098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.686098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.686098 (E_RNA) where: Base-Base interactions energy: -212.678 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.954 local terms energy: -105.053848 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -28.589 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -225.843292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.843292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.843292 (E_RNA) where: Base-Base interactions energy: -132.366 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.043 local terms energy: -93.433459 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -247.211776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.211776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.211776 (E_RNA) where: Base-Base interactions energy: -156.219 where: short stacking energy: -77.988 Base-Backbone interact. energy: -0.105 local terms energy: -90.887845 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -14.684 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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -235.339347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.339347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.339347 (E_RNA) where: Base-Base interactions energy: -143.137 where: short stacking energy: -65.096 Base-Backbone interact. energy: -2.467 local terms energy: -89.734578 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -201.535043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.535043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.535043 (E_RNA) where: Base-Base interactions energy: -128.462 where: short stacking energy: -71.028 Base-Backbone interact. energy: -0.014 local terms energy: -73.058818 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -12.056 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: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -145.137939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.137939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.137939 (E_RNA) where: Base-Base interactions energy: -64.919 where: short stacking energy: -54.592 Base-Backbone interact. energy: -1.023 local terms energy: -79.195487 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -125.354764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.354764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.354764 (E_RNA) where: Base-Base interactions energy: -50.416 where: short stacking energy: -37.268 Base-Backbone interact. energy: -0.140 local terms energy: -74.798778 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -131.153120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.153120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.153120 (E_RNA) where: Base-Base interactions energy: -58.501 where: short stacking energy: -39.950 Base-Backbone interact. energy: -0.968 local terms energy: -71.683702 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -3.765 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -238.628244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.628244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.628244 (E_RNA) where: Base-Base interactions energy: -158.535 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.040 local terms energy: -80.052764 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -22.044 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: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -109.526332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.526332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.526332 (E_RNA) where: Base-Base interactions energy: -55.287 where: short stacking energy: -31.515 Base-Backbone interact. energy: -0.647 local terms energy: -53.592889 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -8.006 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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -324.576927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.576927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.576927 (E_RNA) where: Base-Base interactions energy: -210.373 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.087 local terms energy: -114.117715 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -31.061 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -260.457364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.457364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.457364 (E_RNA) where: Base-Base interactions energy: -161.895 where: short stacking energy: -80.417 Base-Backbone interact. energy: -0.026 local terms energy: -98.536181 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -13.555 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -234.436164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.436164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.436164 (E_RNA) where: Base-Base interactions energy: -150.374 where: short stacking energy: -68.192 Base-Backbone interact. energy: -0.423 local terms energy: -83.639587 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -13.252 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -228.912311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.912311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.912311 (E_RNA) where: Base-Base interactions energy: -153.314 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.466 local terms energy: -75.132918 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -10.957 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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -204.628446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.628446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.628446 (E_RNA) where: Base-Base interactions energy: -117.470 where: short stacking energy: -79.583 Base-Backbone interact. energy: -0.618 local terms energy: -86.540454 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -126.238922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238922 (E_RNA) where: Base-Base interactions energy: -55.438 where: short stacking energy: -54.664 Base-Backbone interact. energy: -0.012 local terms energy: -70.789552 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -8.716 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: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -144.785143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.785143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.785143 (E_RNA) where: Base-Base interactions energy: -83.618 where: short stacking energy: -45.701 Base-Backbone interact. energy: -0.344 local terms energy: -60.823282 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -226.807421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.807421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.807421 (E_RNA) where: Base-Base interactions energy: -145.400 where: short stacking energy: -74.353 Base-Backbone interact. energy: -0.156 local terms energy: -81.251223 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -14.652 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -104.704418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.704418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.704418 (E_RNA) where: Base-Base interactions energy: -43.679 where: short stacking energy: -37.265 Base-Backbone interact. energy: -0.252 local terms energy: -60.773930 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -108.170306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.170306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.170306 (E_RNA) where: Base-Base interactions energy: -47.106 where: short stacking energy: -40.905 Base-Backbone interact. energy: -0.635 local terms energy: -60.429547 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -3.532 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -308.183403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.183403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.183403 (E_RNA) where: Base-Base interactions energy: -202.256 where: short stacking energy: -94.346 Base-Backbone interact. energy: -0.705 local terms energy: -105.222610 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -26.510 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -265.049333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.049333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.049333 (E_RNA) where: Base-Base interactions energy: -167.313 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.030 local terms energy: -97.706297 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -220.265219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.265219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.265219 (E_RNA) where: Base-Base interactions energy: -146.437 where: short stacking energy: -68.689 Base-Backbone interact. energy: 0.419 local terms energy: -74.246380 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -13.335 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -195.185599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.185599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.185599 (E_RNA) where: Base-Base interactions energy: -106.255 where: short stacking energy: -62.227 Base-Backbone interact. energy: -0.255 local terms energy: -88.675864 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -13.546 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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -198.967558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.967558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.967558 (E_RNA) where: Base-Base interactions energy: -118.704 where: short stacking energy: -59.358 Base-Backbone interact. energy: -0.008 local terms energy: -80.255518 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -5.954 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: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -142.411743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.411743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.411743 (E_RNA) where: Base-Base interactions energy: -61.188 where: short stacking energy: -55.148 Base-Backbone interact. energy: 0.532 local terms energy: -81.755502 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -10.903 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -235.721866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.721866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.721866 (E_RNA) where: Base-Base interactions energy: -144.509 where: short stacking energy: -73.573 Base-Backbone interact. energy: -0.091 local terms energy: -91.121395 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -116.365105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.365105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.365105 (E_RNA) where: Base-Base interactions energy: -48.215 where: short stacking energy: -27.064 Base-Backbone interact. energy: 0.346 local terms energy: -68.496430 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: 2.163 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: 10 Temperature: 1.300000 Total energy: -102.069591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.069591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.069591 (E_RNA) where: Base-Base interactions energy: -47.150 where: short stacking energy: -36.598 Base-Backbone interact. energy: -0.303 local terms energy: -54.616036 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -4.834 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -102.867689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.867689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.867689 (E_RNA) where: Base-Base interactions energy: -30.205 where: short stacking energy: -26.704 Base-Backbone interact. energy: 0.143 local terms energy: -72.806115 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -11.222 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -309.461454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.461454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.461454 (E_RNA) where: Base-Base interactions energy: -199.721 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.185 local terms energy: -109.555499 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -239.549786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.549786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.549786 (E_RNA) where: Base-Base interactions energy: -148.384 where: short stacking energy: -89.333 Base-Backbone interact. energy: -0.730 local terms energy: -90.435799 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -253.858601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.858601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.858601 (E_RNA) where: Base-Base interactions energy: -157.140 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.406 local terms energy: -96.312072 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -10.093 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: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -240.081803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.081803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.081803 (E_RNA) where: Base-Base interactions energy: -146.926 where: short stacking energy: -68.653 Base-Backbone interact. energy: -1.372 local terms energy: -91.784493 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -14.067 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: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -190.619639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.619639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.619639 (E_RNA) where: Base-Base interactions energy: -111.267 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.597 local terms energy: -78.755789 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -14.509 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: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -238.350837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.350837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.350837 (E_RNA) where: Base-Base interactions energy: -143.672 where: short stacking energy: -66.965 Base-Backbone interact. energy: -0.058 local terms energy: -94.620731 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -166.212188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.212188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.212188 (E_RNA) where: Base-Base interactions energy: -93.234 where: short stacking energy: -55.452 Base-Backbone interact. energy: -0.126 local terms energy: -72.852928 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -115.434188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.434188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.434188 (E_RNA) where: Base-Base interactions energy: -60.463 where: short stacking energy: -24.634 Base-Backbone interact. energy: 0.352 local terms energy: -55.322767 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: 8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -134.533418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.533418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.533418 (E_RNA) where: Base-Base interactions energy: -67.958 where: short stacking energy: -54.480 Base-Backbone interact. energy: -0.377 local terms energy: -66.198178 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -7.601 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -103.684717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.684717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.684717 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -40.567 Base-Backbone interact. energy: -0.245 local terms energy: -53.644263 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -4.518 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -4.031 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: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -306.560226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.560226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.560226 (E_RNA) where: Base-Base interactions energy: -191.283 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.232 local terms energy: -115.045077 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -30.343 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -246.690706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.690706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.690706 (E_RNA) where: Base-Base interactions energy: -161.777 where: short stacking energy: -80.020 Base-Backbone interact. energy: -0.245 local terms energy: -84.668565 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -17.033 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: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -248.781931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.781931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.781931 (E_RNA) where: Base-Base interactions energy: -154.825 where: short stacking energy: -78.810 Base-Backbone interact. energy: -0.138 local terms energy: -93.819532 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -17.870 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: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -245.307311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.307311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.307311 (E_RNA) where: Base-Base interactions energy: -148.822 where: short stacking energy: -83.164 Base-Backbone interact. energy: -1.597 local terms energy: -94.888507 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -14.628 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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -251.774037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.774037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.774037 (E_RNA) where: Base-Base interactions energy: -156.990 where: short stacking energy: -80.326 Base-Backbone interact. energy: -1.122 local terms energy: -93.661602 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -14.821 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -165.976644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.976644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.976644 (E_RNA) where: Base-Base interactions energy: -83.519 where: short stacking energy: -59.350 Base-Backbone interact. energy: -0.237 local terms energy: -82.220595 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -8.958 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -173.374507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.374507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.374507 (E_RNA) where: Base-Base interactions energy: -96.974 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.229 local terms energy: -76.171488 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -9.316 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: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -114.983978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.983978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.983978 (E_RNA) where: Base-Base interactions energy: -47.432 where: short stacking energy: -24.668 Base-Backbone interact. energy: -0.398 local terms energy: -67.153208 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -1.829 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -111.321992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.321992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.321992 (E_RNA) where: Base-Base interactions energy: -36.567 where: short stacking energy: -36.567 Base-Backbone interact. energy: -0.201 local terms energy: -74.554263 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -9.200 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: 12 Temperature: 1.350000 Total energy: -98.528911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.528911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.528911 (E_RNA) where: Base-Base interactions energy: -31.756 where: short stacking energy: -27.118 Base-Backbone interact. energy: -0.231 local terms energy: -66.541351 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -13.526 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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -306.447682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.447682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.447682 (E_RNA) where: Base-Base interactions energy: -199.107 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.033 local terms energy: -107.306711 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -29.865 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: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -277.877292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.877292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.877292 (E_RNA) where: Base-Base interactions energy: -183.608 where: short stacking energy: -91.782 Base-Backbone interact. energy: -0.030 local terms energy: -94.239086 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -271.649425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.649425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.649425 (E_RNA) where: Base-Base interactions energy: -175.206 where: short stacking energy: -92.107 Base-Backbone interact. energy: -0.118 local terms energy: -96.324585 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -25.500 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: 13 Temperature: 1.050000 Total energy: -258.357876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.357876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.357876 (E_RNA) where: Base-Base interactions energy: -168.421 where: short stacking energy: -89.076 Base-Backbone interact. energy: 1.197 local terms energy: -91.133076 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -11.876 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -228.034078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.034078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.034078 (E_RNA) where: Base-Base interactions energy: -132.918 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.083 local terms energy: -95.032616 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -17.276 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: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -169.625747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.625747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.625747 (E_RNA) where: Base-Base interactions energy: -91.707 where: short stacking energy: -58.173 Base-Backbone interact. energy: -0.205 local terms energy: -77.714406 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -124.640538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.640538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.640538 (E_RNA) where: Base-Base interactions energy: -54.482 where: short stacking energy: -46.897 Base-Backbone interact. energy: 1.909 local terms energy: -72.067518 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -9.861 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -124.121987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.121987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.121987 (E_RNA) where: Base-Base interactions energy: -49.826 where: short stacking energy: -49.769 Base-Backbone interact. energy: -0.054 local terms energy: -74.241711 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -7.300 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: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -115.741409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.741409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.741409 (E_RNA) where: Base-Base interactions energy: -58.920 where: short stacking energy: -33.550 Base-Backbone interact. energy: -0.012 local terms energy: -56.809462 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -5.391 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -104.098863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.098863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.098863 (E_RNA) where: Base-Base interactions energy: -58.000 where: short stacking energy: -28.323 Base-Backbone interact. energy: -0.456 local terms energy: -45.643684 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: 4.014 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: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -293.162119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.162119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.162119 (E_RNA) where: Base-Base interactions energy: -188.235 where: short stacking energy: -91.423 Base-Backbone interact. energy: -0.671 local terms energy: -104.256067 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.042 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -302.054137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.054137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.054137 (E_RNA) where: Base-Base interactions energy: -195.156 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.002 local terms energy: -106.896419 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -284.287292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.287292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.287292 (E_RNA) where: Base-Base interactions energy: -175.113 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.504 local terms energy: -108.670012 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -261.395477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.395477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.395477 (E_RNA) where: Base-Base interactions energy: -165.508 where: short stacking energy: -78.810 Base-Backbone interact. energy: -0.184 local terms energy: -95.703355 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.473 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -256.967889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.967889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.967889 (E_RNA) where: Base-Base interactions energy: -169.733 where: short stacking energy: -73.917 Base-Backbone interact. energy: -2.920 local terms energy: -84.314495 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -19.728 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: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -181.610397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.610397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.610397 (E_RNA) where: Base-Base interactions energy: -101.798 where: short stacking energy: -49.063 Base-Backbone interact. energy: -0.429 local terms energy: -79.383189 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -6.779 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -124.204854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.204854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.204854 (E_RNA) where: Base-Base interactions energy: -45.347 where: short stacking energy: -45.347 Base-Backbone interact. energy: -0.270 local terms energy: -78.587374 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -172.776764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.776764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.776764 (E_RNA) where: Base-Base interactions energy: -96.096 where: short stacking energy: -46.140 Base-Backbone interact. energy: -0.200 local terms energy: -76.480241 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -101.061431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.061431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.061431 (E_RNA) where: Base-Base interactions energy: -31.181 where: short stacking energy: -26.588 Base-Backbone interact. energy: 0.295 local terms energy: -70.174680 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -5.350 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: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -101.305829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.305829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.305829 (E_RNA) where: Base-Base interactions energy: -36.086 where: short stacking energy: -34.523 Base-Backbone interact. energy: 0.332 local terms energy: -65.551904 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -0.201 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -285.258683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.258683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.258683 (E_RNA) where: Base-Base interactions energy: -176.616 where: short stacking energy: -95.038 Base-Backbone interact. energy: -0.080 local terms energy: -108.563043 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -15.806 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: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -296.590761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.590761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.590761 (E_RNA) where: Base-Base interactions energy: -190.962 where: short stacking energy: -85.822 Base-Backbone interact. energy: -0.429 local terms energy: -105.200277 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -289.444852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.444852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.444852 (E_RNA) where: Base-Base interactions energy: -182.868 where: short stacking energy: -87.729 Base-Backbone interact. energy: -0.227 local terms energy: -106.350345 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -14.422 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -274.267747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.267747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.267747 (E_RNA) where: Base-Base interactions energy: -178.587 where: short stacking energy: -81.661 Base-Backbone interact. energy: -0.086 local terms energy: -95.594804 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -13.890 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: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -246.503308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.503308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.503308 (E_RNA) where: Base-Base interactions energy: -159.593 where: short stacking energy: -78.054 Base-Backbone interact. energy: 2.556 local terms energy: -89.466090 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -12.189 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: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -132.863650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.863650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.863650 (E_RNA) where: Base-Base interactions energy: -58.504 where: short stacking energy: -52.167 Base-Backbone interact. energy: -0.168 local terms energy: -74.191606 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -12.132 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -121.231430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.231430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.231430 (E_RNA) where: Base-Base interactions energy: -56.264 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.151 local terms energy: -64.815870 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -4.486 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: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -207.069848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.069848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.069848 (E_RNA) where: Base-Base interactions energy: -132.789 where: short stacking energy: -62.535 Base-Backbone interact. energy: -0.862 local terms energy: -73.419572 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -117.347892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.347892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.347892 (E_RNA) where: Base-Base interactions energy: -52.630 where: short stacking energy: -49.821 Base-Backbone interact. energy: -0.255 local terms energy: -64.462435 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -101.901149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.901149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.901149 (E_RNA) where: Base-Base interactions energy: -41.303 where: short stacking energy: -35.499 Base-Backbone interact. energy: -0.238 local terms energy: -60.360927 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -327.293502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.293502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.293502 (E_RNA) where: Base-Base interactions energy: -209.432 where: short stacking energy: -104.079 Base-Backbone interact. energy: -0.005 local terms energy: -117.856830 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -34.780 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: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -277.645915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.645915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.645915 (E_RNA) where: Base-Base interactions energy: -170.677 where: short stacking energy: -94.446 Base-Backbone interact. energy: -0.096 local terms energy: -106.872813 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -27.172 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -265.335316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.335316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.335316 (E_RNA) where: Base-Base interactions energy: -172.307 where: short stacking energy: -80.400 Base-Backbone interact. energy: 1.273 local terms energy: -94.301516 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -19.474 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -258.142991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.142991 (E_RNA) where: Base-Base interactions energy: -160.587 where: short stacking energy: -69.197 Base-Backbone interact. energy: -0.656 local terms energy: -96.900001 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -17.279 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: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -252.734931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.734931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.734931 (E_RNA) where: Base-Base interactions energy: -154.247 where: short stacking energy: -72.492 Base-Backbone interact. energy: -1.082 local terms energy: -97.405779 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -142.404052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.404052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.404052 (E_RNA) where: Base-Base interactions energy: -67.469 where: short stacking energy: -44.784 Base-Backbone interact. energy: -0.220 local terms energy: -74.715033 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -7.778 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: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -185.755658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.755658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.755658 (E_RNA) where: Base-Base interactions energy: -112.090 where: short stacking energy: -54.507 Base-Backbone interact. energy: 5.534 local terms energy: -79.199900 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -10.298 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -121.970266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.970266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.970266 (E_RNA) where: Base-Base interactions energy: -48.797 where: short stacking energy: -44.563 Base-Backbone interact. energy: -0.150 local terms energy: -73.023059 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -8.200 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: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -106.491989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.491989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.491989 (E_RNA) where: Base-Base interactions energy: -41.334 where: short stacking energy: -35.374 Base-Backbone interact. energy: 1.899 local terms energy: -67.057224 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: 2.193 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: 16 Temperature: 1.350000 Total energy: -105.234711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.234711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.234711 (E_RNA) where: Base-Base interactions energy: -41.182 where: short stacking energy: -33.161 Base-Backbone interact. energy: -0.587 local terms energy: -63.466041 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -9.762 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -321.618129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.618129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.618129 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -105.052 Base-Backbone interact. energy: -0.007 local terms energy: -110.621265 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -281.699165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.699165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.699165 (E_RNA) where: Base-Base interactions energy: -176.849 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.038 local terms energy: -104.812291 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -31.679 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -271.010690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.010690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.010690 (E_RNA) where: Base-Base interactions energy: -174.576 where: short stacking energy: -80.545 Base-Backbone interact. energy: -0.557 local terms energy: -95.877806 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -254.478152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.478152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.478152 (E_RNA) where: Base-Base interactions energy: -163.700 where: short stacking energy: -79.940 Base-Backbone interact. energy: -0.791 local terms energy: -89.986303 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -17.688 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: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -252.062140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.062140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.062140 (E_RNA) where: Base-Base interactions energy: -157.237 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.010 local terms energy: -94.815317 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -3.183 tors. eta vs tors. theta energy: -24.863 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -223.897545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.897545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.897545 (E_RNA) where: Base-Base interactions energy: -138.743 where: short stacking energy: -66.782 Base-Backbone interact. energy: -0.289 local terms energy: -84.865552 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -123.773401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.773401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.773401 (E_RNA) where: Base-Base interactions energy: -52.906 where: short stacking energy: -48.449 Base-Backbone interact. energy: -0.184 local terms energy: -70.683890 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -12.077 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -116.811416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.811416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.811416 (E_RNA) where: Base-Base interactions energy: -45.723 where: short stacking energy: -43.888 Base-Backbone interact. energy: -0.216 local terms energy: -70.872772 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -8.820 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: 17 Temperature: 1.300000 Total energy: -119.080653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.080653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.080653 (E_RNA) where: Base-Base interactions energy: -42.391 where: short stacking energy: -34.979 Base-Backbone interact. energy: -0.946 local terms energy: -75.742800 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -97.055588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.055588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.055588 (E_RNA) where: Base-Base interactions energy: -33.419 where: short stacking energy: -22.615 Base-Backbone interact. energy: -0.321 local terms energy: -63.316422 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: 5.250 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: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -322.123062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.123062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.123062 (E_RNA) where: Base-Base interactions energy: -210.127 where: short stacking energy: -103.528 Base-Backbone interact. energy: 0.620 local terms energy: -112.615389 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -28.600 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -279.587722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.587722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.587722 (E_RNA) where: Base-Base interactions energy: -170.719 where: short stacking energy: -98.142 Base-Backbone interact. energy: -0.003 local terms energy: -108.866036 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -272.828717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.828717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.828717 (E_RNA) where: Base-Base interactions energy: -175.986 where: short stacking energy: -81.372 Base-Backbone interact. energy: -0.735 local terms energy: -96.107772 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -20.006 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -275.293243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.293243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.293243 (E_RNA) where: Base-Base interactions energy: -176.451 where: short stacking energy: -76.356 Base-Backbone interact. energy: -0.736 local terms energy: -98.106345 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.740 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: 18 Temperature: 1.100000 Total energy: -241.502883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.502883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.502883 (E_RNA) where: Base-Base interactions energy: -147.156 where: short stacking energy: -68.600 Base-Backbone interact. energy: -0.167 local terms energy: -94.179749 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -233.723025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.723025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.723025 (E_RNA) where: Base-Base interactions energy: -143.104 where: short stacking energy: -62.693 Base-Backbone interact. energy: -1.490 local terms energy: -89.129092 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -138.630724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.630724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.630724 (E_RNA) where: Base-Base interactions energy: -68.962 where: short stacking energy: -58.724 Base-Backbone interact. energy: 0.339 local terms energy: -70.007787 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -7.057 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: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -115.178960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.178960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.178960 (E_RNA) where: Base-Base interactions energy: -44.719 where: short stacking energy: -32.778 Base-Backbone interact. energy: -0.509 local terms energy: -69.951218 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -112.576334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.576334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.576334 (E_RNA) where: Base-Base interactions energy: -49.706 where: short stacking energy: -49.706 Base-Backbone interact. energy: -0.194 local terms energy: -62.677144 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -114.682362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.682362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.682362 (E_RNA) where: Base-Base interactions energy: -39.694 where: short stacking energy: -39.415 Base-Backbone interact. energy: 0.357 local terms energy: -75.344908 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -6.388 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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -316.018828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.018828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.018828 (E_RNA) where: Base-Base interactions energy: -210.520 where: short stacking energy: -104.238 Base-Backbone interact. energy: -0.439 local terms energy: -105.060421 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -30.337 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: 19 Temperature: 0.950000 Total energy: -259.825798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.825798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.825798 (E_RNA) where: Base-Base interactions energy: -150.384 where: short stacking energy: -79.223 Base-Backbone interact. energy: -0.021 local terms energy: -109.420589 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -269.727605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.727605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.727605 (E_RNA) where: Base-Base interactions energy: -177.283 where: short stacking energy: -75.206 Base-Backbone interact. energy: -0.340 local terms energy: -92.104748 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -16.907 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -252.115296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.115296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.115296 (E_RNA) where: Base-Base interactions energy: -157.197 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.647 local terms energy: -94.271280 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -276.574870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.574870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.574870 (E_RNA) where: Base-Base interactions energy: -174.925 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.009 local terms energy: -101.641420 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -26.727 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: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -236.858678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.858678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.858678 (E_RNA) where: Base-Base interactions energy: -153.399 where: short stacking energy: -71.959 Base-Backbone interact. energy: -0.803 local terms energy: -82.656470 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -125.978252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.978252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.978252 (E_RNA) where: Base-Base interactions energy: -49.311 where: short stacking energy: -49.850 Base-Backbone interact. energy: -0.483 local terms energy: -76.183931 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -10.583 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -117.079541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.079541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.079541 (E_RNA) where: Base-Base interactions energy: -52.437 where: short stacking energy: -43.357 Base-Backbone interact. energy: -0.590 local terms energy: -64.052194 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -103.937010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.937010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.937010 (E_RNA) where: Base-Base interactions energy: -42.555 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.709 local terms energy: -60.672697 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -2.432 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: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -123.361148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.361148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.361148 (E_RNA) where: Base-Base interactions energy: -70.184 where: short stacking energy: -42.307 Base-Backbone interact. energy: -1.367 local terms energy: -51.810104 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -1.806 tors. eta vs tors. theta energy: -6.197 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: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -314.021371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.021371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.021371 (E_RNA) where: Base-Base interactions energy: -206.046 where: short stacking energy: -99.124 Base-Backbone interact. energy: -0.740 local terms energy: -107.235366 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -30.931 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: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -272.581218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.581218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.581218 (E_RNA) where: Base-Base interactions energy: -170.733 where: short stacking energy: -87.297 Base-Backbone interact. energy: -0.153 local terms energy: -101.694556 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -25.420 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: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -264.007472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.007472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.007472 (E_RNA) where: Base-Base interactions energy: -164.053 where: short stacking energy: -74.860 Base-Backbone interact. energy: -0.474 local terms energy: -99.480944 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -24.893 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: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -263.096420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.096420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.096420 (E_RNA) where: Base-Base interactions energy: -169.826 where: short stacking energy: -64.565 Base-Backbone interact. energy: -0.293 local terms energy: -92.977386 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -16.276 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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -271.079691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.079691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.079691 (E_RNA) where: Base-Base interactions energy: -177.415 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.450 local terms energy: -93.214181 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -18.925 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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -244.058309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.058309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.058309 (E_RNA) where: Base-Base interactions energy: -150.993 where: short stacking energy: -75.804 Base-Backbone interact. energy: -0.107 local terms energy: -92.958536 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -16.151 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -123.360101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.360101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.360101 (E_RNA) where: Base-Base interactions energy: -68.195 where: short stacking energy: -32.373 Base-Backbone interact. energy: -0.156 local terms energy: -55.009464 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -113.747737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.747737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.747737 (E_RNA) where: Base-Base interactions energy: -43.882 where: short stacking energy: -43.245 Base-Backbone interact. energy: -0.157 local terms energy: -69.708771 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -102.372456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.372456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.372456 (E_RNA) where: Base-Base interactions energy: -42.158 where: short stacking energy: -38.508 Base-Backbone interact. energy: -0.054 local terms energy: -60.160675 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -4.599 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: 20 Temperature: 1.350000 Total energy: -107.600702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.600702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.600702 (E_RNA) where: Base-Base interactions energy: -42.670 where: short stacking energy: -38.162 Base-Backbone interact. energy: -0.274 local terms energy: -64.656632 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -2.782 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -320.909632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.909632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.909632 (E_RNA) where: Base-Base interactions energy: -209.617 where: short stacking energy: -101.663 Base-Backbone interact. energy: -0.026 local terms energy: -111.266895 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -28.627 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: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -278.535920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.535920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.535920 (E_RNA) where: Base-Base interactions energy: -176.352 where: short stacking energy: -100.573 Base-Backbone interact. energy: -0.166 local terms energy: -102.017636 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -29.035 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -279.642470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.642470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.642470 (E_RNA) where: Base-Base interactions energy: -179.025 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.469 local terms energy: -100.148476 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -14.070 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: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -284.231492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.231492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.231492 (E_RNA) where: Base-Base interactions energy: -190.312 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.275 local terms energy: -93.644512 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -21.203 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: 21 Temperature: 1.100000 Total energy: -265.806849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.806849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.806849 (E_RNA) where: Base-Base interactions energy: -174.807 where: short stacking energy: -83.635 Base-Backbone interact. energy: -1.045 local terms energy: -89.954139 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -19.508 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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -239.034792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.034792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.034792 (E_RNA) where: Base-Base interactions energy: -148.175 where: short stacking energy: -76.799 Base-Backbone interact. energy: -0.042 local terms energy: -90.817237 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -11.691 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: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -130.928791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.928791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.928791 (E_RNA) where: Base-Base interactions energy: -59.657 where: short stacking energy: -49.414 Base-Backbone interact. energy: -0.138 local terms energy: -71.133494 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -110.154437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.154437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.154437 (E_RNA) where: Base-Base interactions energy: -41.657 where: short stacking energy: -25.118 Base-Backbone interact. energy: -1.481 local terms energy: -67.015905 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: 2.322 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -118.021566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.021566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.021566 (E_RNA) where: Base-Base interactions energy: -40.648 where: short stacking energy: -35.385 Base-Backbone interact. energy: -0.253 local terms energy: -77.120470 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -2.432 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -102.477912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.477912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.477912 (E_RNA) where: Base-Base interactions energy: -48.341 where: short stacking energy: -26.738 Base-Backbone interact. energy: -0.702 local terms energy: -53.435509 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -5.181 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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -321.588283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.588283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.588283 (E_RNA) where: Base-Base interactions energy: -199.574 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.008 local terms energy: -122.006938 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -34.439 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: 22 Temperature: 0.950000 Total energy: -273.341316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.341316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.341316 (E_RNA) where: Base-Base interactions energy: -174.404 where: short stacking energy: -95.220 Base-Backbone interact. energy: -0.000 local terms energy: -98.937107 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -25.823 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: 22 Temperature: 1.000000 Total energy: -273.987836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.987836 (E_RNA) where: Base-Base interactions energy: -185.892 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.317 local terms energy: -87.778873 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -281.566673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.566673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.566673 (E_RNA) where: Base-Base interactions energy: -186.482 where: short stacking energy: -76.571 Base-Backbone interact. energy: -0.139 local terms energy: -94.946231 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.682 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: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -285.707795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.707795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.707795 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -80.066 Base-Backbone interact. energy: -2.484 local terms energy: -96.354815 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -16.187 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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -243.822908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.822908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.822908 (E_RNA) where: Base-Base interactions energy: -162.545 where: short stacking energy: -75.637 Base-Backbone interact. energy: -0.074 local terms energy: -81.204059 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -161.465214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.465214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.465214 (E_RNA) where: Base-Base interactions energy: -91.577 where: short stacking energy: -49.482 Base-Backbone interact. energy: -0.445 local terms energy: -69.443345 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -11.369 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -132.089076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.089076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.089076 (E_RNA) where: Base-Base interactions energy: -54.983 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.728 local terms energy: -76.377540 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -115.521877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.521877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.521877 (E_RNA) where: Base-Base interactions energy: -49.539 where: short stacking energy: -42.510 Base-Backbone interact. energy: 0.455 local terms energy: -66.438292 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -96.672947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.672947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.672947 (E_RNA) where: Base-Base interactions energy: -34.126 where: short stacking energy: -23.995 Base-Backbone interact. energy: -0.601 local terms energy: -61.945811 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: 2.282 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -318.763029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.763029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.763029 (E_RNA) where: Base-Base interactions energy: -207.587 where: short stacking energy: -101.463 Base-Backbone interact. energy: -1.396 local terms energy: -109.780578 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -278.756564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.756564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.756564 (E_RNA) where: Base-Base interactions energy: -176.074 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.274 local terms energy: -102.408525 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -29.757 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -274.827475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.827475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.827475 (E_RNA) where: Base-Base interactions energy: -189.309 where: short stacking energy: -88.259 Base-Backbone interact. energy: -0.051 local terms energy: -85.467001 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -21.387 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: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -294.207535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.207535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.207535 (E_RNA) where: Base-Base interactions energy: -195.103 where: short stacking energy: -76.478 Base-Backbone interact. energy: -0.356 local terms energy: -98.748684 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -12.078 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: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -273.347071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.347071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.347071 (E_RNA) where: Base-Base interactions energy: -187.374 where: short stacking energy: -97.251 Base-Backbone interact. energy: -0.804 local terms energy: -85.168357 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -8.330 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: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -236.240512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.240512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.240512 (E_RNA) where: Base-Base interactions energy: -155.221 where: short stacking energy: -73.655 Base-Backbone interact. energy: -0.758 local terms energy: -80.261377 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -166.606957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.606957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.606957 (E_RNA) where: Base-Base interactions energy: -88.604 where: short stacking energy: -49.063 Base-Backbone interact. energy: -0.836 local terms energy: -77.167207 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -121.808758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.808758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.808758 (E_RNA) where: Base-Base interactions energy: -53.907 where: short stacking energy: -43.370 Base-Backbone interact. energy: -0.296 local terms energy: -67.605483 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -116.382231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.382231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.382231 (E_RNA) where: Base-Base interactions energy: -56.339 where: short stacking energy: -34.639 Base-Backbone interact. energy: -0.528 local terms energy: -59.515578 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -1.051 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: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -108.652008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.652008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.652008 (E_RNA) where: Base-Base interactions energy: -42.036 where: short stacking energy: -35.022 Base-Backbone interact. energy: -0.332 local terms energy: -66.284112 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -324.224896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.224896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.224896 (E_RNA) where: Base-Base interactions energy: -210.261 where: short stacking energy: -110.716 Base-Backbone interact. energy: -0.011 local terms energy: -113.952610 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -33.068 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -267.886215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.886215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.886215 (E_RNA) where: Base-Base interactions energy: -164.415 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.092 local terms energy: -103.379958 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -307.403935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.403935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.403935 (E_RNA) where: Base-Base interactions energy: -208.860 where: short stacking energy: -74.166 Base-Backbone interact. energy: -1.871 local terms energy: -96.673552 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.147 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -274.938939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.938939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.938939 (E_RNA) where: Base-Base interactions energy: -181.970 where: short stacking energy: -84.308 Base-Backbone interact. energy: -0.044 local terms energy: -92.924940 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -275.945484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.945484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.945484 (E_RNA) where: Base-Base interactions energy: -193.674 where: short stacking energy: -92.120 Base-Backbone interact. energy: 1.041 local terms energy: -83.311971 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -26.139 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: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -247.333570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.333570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.333570 (E_RNA) where: Base-Base interactions energy: -158.631 where: short stacking energy: -66.187 Base-Backbone interact. energy: -0.288 local terms energy: -88.415438 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -128.151719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.151719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.151719 (E_RNA) where: Base-Base interactions energy: -57.911 where: short stacking energy: -51.834 Base-Backbone interact. energy: -0.245 local terms energy: -69.994766 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -126.451264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.451264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.451264 (E_RNA) where: Base-Base interactions energy: -62.191 where: short stacking energy: -55.580 Base-Backbone interact. energy: -0.146 local terms energy: -64.114936 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -10.436 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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -105.674190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.674190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.674190 (E_RNA) where: Base-Base interactions energy: -35.478 where: short stacking energy: -35.478 Base-Backbone interact. energy: -0.171 local terms energy: -70.025138 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -96.802754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.802754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.802754 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -32.956 Base-Backbone interact. energy: 1.450 local terms energy: -62.027541 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: 0.112 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -313.963479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.963479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.963479 (E_RNA) where: Base-Base interactions energy: -207.631 where: short stacking energy: -96.234 Base-Backbone interact. energy: 0.476 local terms energy: -106.808872 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -29.795 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -309.507625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.507625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.507625 (E_RNA) where: Base-Base interactions energy: -215.759 where: short stacking energy: -75.005 Base-Backbone interact. energy: -1.334 local terms energy: -92.414254 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -18.033 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: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -259.862268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.862268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.862268 (E_RNA) where: Base-Base interactions energy: -163.003 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.102 local terms energy: -96.757496 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -11.448 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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -288.467813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.467813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.467813 (E_RNA) where: Base-Base interactions energy: -199.614 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.003 local terms energy: -88.850237 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -21.270 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -278.776965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.776965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.776965 (E_RNA) where: Base-Base interactions energy: -181.919 where: short stacking energy: -95.511 Base-Backbone interact. energy: -0.783 local terms energy: -96.075121 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -16.886 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: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -262.187514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.187514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.187514 (E_RNA) where: Base-Base interactions energy: -187.686 where: short stacking energy: -65.686 Base-Backbone interact. energy: -0.251 local terms energy: -74.249924 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -130.305795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.305795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.305795 (E_RNA) where: Base-Base interactions energy: -56.408 where: short stacking energy: -34.776 Base-Backbone interact. energy: -1.151 local terms energy: -72.746189 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -4.828 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: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -118.942496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.942496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.942496 (E_RNA) where: Base-Base interactions energy: -45.610 where: short stacking energy: -41.258 Base-Backbone interact. energy: 0.971 local terms energy: -74.303440 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -5.960 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -116.897253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.897253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.897253 (E_RNA) where: Base-Base interactions energy: -45.725 where: short stacking energy: -45.725 Base-Backbone interact. energy: -0.064 local terms energy: -71.108388 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -9.089 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: 25 Temperature: 1.350000 Total energy: -105.441583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.441583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.441583 (E_RNA) where: Base-Base interactions energy: -37.755 where: short stacking energy: -27.748 Base-Backbone interact. energy: -2.566 local terms energy: -65.120660 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -0.579 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -321.644474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.644474 (E_RNA) where: Base-Base interactions energy: -204.377 where: short stacking energy: -100.059 Base-Backbone interact. energy: -0.055 local terms energy: -117.212546 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -316.249929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.249929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.249929 (E_RNA) where: Base-Base interactions energy: -213.754 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.766 local terms energy: -101.729687 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -21.438 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -301.946669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.946669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.946669 (E_RNA) where: Base-Base interactions energy: -195.935 where: short stacking energy: -94.287 Base-Backbone interact. energy: 0.147 local terms energy: -106.158381 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -249.356173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.356173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.356173 (E_RNA) where: Base-Base interactions energy: -155.829 where: short stacking energy: -80.790 Base-Backbone interact. energy: 0.499 local terms energy: -94.026187 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -17.215 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: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -274.673710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.673710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.673710 (E_RNA) where: Base-Base interactions energy: -183.294 where: short stacking energy: -81.660 Base-Backbone interact. energy: -1.140 local terms energy: -90.240094 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -247.167939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.167939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.167939 (E_RNA) where: Base-Base interactions energy: -152.537 where: short stacking energy: -66.664 Base-Backbone interact. energy: -0.899 local terms energy: -93.731645 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -14.515 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -122.538300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.538300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.538300 (E_RNA) where: Base-Base interactions energy: -45.399 where: short stacking energy: -45.399 Base-Backbone interact. energy: -0.219 local terms energy: -76.920038 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -3.751 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: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -114.890728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.890728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.890728 (E_RNA) where: Base-Base interactions energy: -50.118 where: short stacking energy: -38.947 Base-Backbone interact. energy: -0.202 local terms energy: -64.570111 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: 3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -112.151745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.151745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.151745 (E_RNA) where: Base-Base interactions energy: -41.988 where: short stacking energy: -31.705 Base-Backbone interact. energy: 2.263 local terms energy: -72.427099 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: 2.155 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -102.344322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.344322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.344322 (E_RNA) where: Base-Base interactions energy: -44.790 where: short stacking energy: -41.356 Base-Backbone interact. energy: -0.082 local terms energy: -57.472434 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -320.586326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.586326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.586326 (E_RNA) where: Base-Base interactions energy: -210.978 where: short stacking energy: -103.479 Base-Backbone interact. energy: -0.387 local terms energy: -109.220869 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -303.836355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.836355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.836355 (E_RNA) where: Base-Base interactions energy: -210.464 where: short stacking energy: -81.919 Base-Backbone interact. energy: 3.066 local terms energy: -96.437894 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -302.065823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.065823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.065823 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -100.991 Base-Backbone interact. energy: 1.117 local terms energy: -95.503272 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -280.063223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.063223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.063223 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -85.717 Base-Backbone interact. energy: -0.259 local terms energy: -92.683817 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -249.512768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.512768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.512768 (E_RNA) where: Base-Base interactions energy: -151.767 where: short stacking energy: -83.373 Base-Backbone interact. energy: 0.556 local terms energy: -98.301650 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -15.544 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: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -241.231436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.231436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.231436 (E_RNA) where: Base-Base interactions energy: -155.976 where: short stacking energy: -65.874 Base-Backbone interact. energy: 0.659 local terms energy: -85.914515 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -10.607 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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -131.988554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.988554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.988554 (E_RNA) where: Base-Base interactions energy: -64.483 where: short stacking energy: -53.672 Base-Backbone interact. energy: 0.364 local terms energy: -67.869058 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -11.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -125.770799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.770799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.770799 (E_RNA) where: Base-Base interactions energy: -70.819 where: short stacking energy: -49.808 Base-Backbone interact. energy: 1.229 local terms energy: -56.180278 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -126.794392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.794392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.794392 (E_RNA) where: Base-Base interactions energy: -58.213 where: short stacking energy: -38.674 Base-Backbone interact. energy: -0.478 local terms energy: -68.103442 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -6.192 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -100.943179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.943179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.943179 (E_RNA) where: Base-Base interactions energy: -34.798 where: short stacking energy: -34.928 Base-Backbone interact. energy: -0.150 local terms energy: -65.994759 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -4.973 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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -317.619838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.619838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.619838 (E_RNA) where: Base-Base interactions energy: -215.536 where: short stacking energy: -90.229 Base-Backbone interact. energy: -0.269 local terms energy: -101.815635 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -18.330 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -311.653654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.653654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.653654 (E_RNA) where: Base-Base interactions energy: -206.878 where: short stacking energy: -106.695 Base-Backbone interact. energy: -0.587 local terms energy: -104.188095 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -31.069 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: 28 Temperature: 1.000000 Total energy: -298.539637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.539637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.539637 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.174 local terms energy: -106.746188 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -25.393 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: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -289.673685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.673685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.673685 (E_RNA) where: Base-Base interactions energy: -191.054 where: short stacking energy: -99.251 Base-Backbone interact. energy: -0.025 local terms energy: -98.594692 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -25.512 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -243.731308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.731308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.731308 (E_RNA) where: Base-Base interactions energy: -158.291 where: short stacking energy: -74.892 Base-Backbone interact. energy: -0.361 local terms energy: -85.079453 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -14.926 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: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -244.860293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.860293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.860293 (E_RNA) where: Base-Base interactions energy: -151.537 where: short stacking energy: -75.551 Base-Backbone interact. energy: -0.461 local terms energy: -92.862267 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -18.382 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: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -135.276253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.276253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.276253 (E_RNA) where: Base-Base interactions energy: -70.611 where: short stacking energy: -45.670 Base-Backbone interact. energy: -0.543 local terms energy: -64.121511 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -143.031035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.031035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.031035 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -44.290 Base-Backbone interact. energy: -0.150 local terms energy: -71.516414 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -9.362 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: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -113.311905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.311905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.311905 (E_RNA) where: Base-Base interactions energy: -45.569 where: short stacking energy: -29.331 Base-Backbone interact. energy: -0.208 local terms energy: -67.534426 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -96.837292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.837292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.837292 (E_RNA) where: Base-Base interactions energy: -34.225 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.420 local terms energy: -62.191980 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -319.213320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.213320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.213320 (E_RNA) where: Base-Base interactions energy: -222.213 where: short stacking energy: -85.784 Base-Backbone interact. energy: -2.217 local terms energy: -94.783444 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -18.709 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -311.847360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.847360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.847360 (E_RNA) where: Base-Base interactions energy: -204.110 where: short stacking energy: -102.829 Base-Backbone interact. energy: -1.375 local terms energy: -106.362648 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -289.697099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.697099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.697099 (E_RNA) where: Base-Base interactions energy: -183.892 where: short stacking energy: -88.981 Base-Backbone interact. energy: -0.815 local terms energy: -104.990463 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -30.625 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -283.589880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.589880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.589880 (E_RNA) where: Base-Base interactions energy: -191.985 where: short stacking energy: -84.752 Base-Backbone interact. energy: -0.401 local terms energy: -91.203628 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -27.404 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -238.522194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.522194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.522194 (E_RNA) where: Base-Base interactions energy: -156.722 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.074 local terms energy: -81.726168 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -13.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -239.068039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.068039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.068039 (E_RNA) where: Base-Base interactions energy: -165.944 where: short stacking energy: -67.456 Base-Backbone interact. energy: 1.212 local terms energy: -74.336268 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -13.071 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: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -141.833085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.833085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.833085 (E_RNA) where: Base-Base interactions energy: -59.645 where: short stacking energy: -45.955 Base-Backbone interact. energy: -2.168 local terms energy: -80.020298 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -7.675 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: 29 Temperature: 1.250000 Total energy: -114.112532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.112532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.112532 (E_RNA) where: Base-Base interactions energy: -50.137 where: short stacking energy: -46.303 Base-Backbone interact. energy: -0.294 local terms energy: -63.681114 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -3.696 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -140.622488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.622488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.622488 (E_RNA) where: Base-Base interactions energy: -83.486 where: short stacking energy: -52.107 Base-Backbone interact. energy: 1.674 local terms energy: -58.810543 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -4.901 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -99.822313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.822313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.822313 (E_RNA) where: Base-Base interactions energy: -38.477 where: short stacking energy: -35.742 Base-Backbone interact. energy: 1.210 local terms energy: -62.555589 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -3.421 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -312.195586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.195586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.195586 (E_RNA) where: Base-Base interactions energy: -203.774 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.183 local terms energy: -108.238221 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -29.614 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -323.339193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.339193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.339193 (E_RNA) where: Base-Base interactions energy: -223.598 where: short stacking energy: -83.923 Base-Backbone interact. energy: 0.174 local terms energy: -99.915479 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -308.300713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.300713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.300713 (E_RNA) where: Base-Base interactions energy: -199.628 where: short stacking energy: -94.401 Base-Backbone interact. energy: -0.408 local terms energy: -108.264667 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -31.002 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: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -275.130789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.130789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.130789 (E_RNA) where: Base-Base interactions energy: -173.260 where: short stacking energy: -80.738 Base-Backbone interact. energy: -0.270 local terms energy: -101.600546 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -232.566227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.566227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.566227 (E_RNA) where: Base-Base interactions energy: -145.260 where: short stacking energy: -72.644 Base-Backbone interact. energy: 0.733 local terms energy: -88.040014 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -240.974857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.974857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.974857 (E_RNA) where: Base-Base interactions energy: -149.705 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.248 local terms energy: -91.022184 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -13.167 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -175.479998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.479998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.479998 (E_RNA) where: Base-Base interactions energy: -94.035 where: short stacking energy: -45.405 Base-Backbone interact. energy: -1.105 local terms energy: -80.340775 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -122.879593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.879593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.879593 (E_RNA) where: Base-Base interactions energy: -45.543 where: short stacking energy: -32.296 Base-Backbone interact. energy: -0.608 local terms energy: -76.728695 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -119.477588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477588 (E_RNA) where: Base-Base interactions energy: -43.484 where: short stacking energy: -36.763 Base-Backbone interact. energy: -0.233 local terms energy: -75.760785 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -7.315 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: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -120.246637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.246637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.246637 (E_RNA) where: Base-Base interactions energy: -56.798 where: short stacking energy: -43.904 Base-Backbone interact. energy: 3.075 local terms energy: -66.523107 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -314.397290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.397290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.397290 (E_RNA) where: Base-Base interactions energy: -201.856 where: short stacking energy: -98.213 Base-Backbone interact. energy: -0.107 local terms energy: -112.434387 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -320.522531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.522531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.522531 (E_RNA) where: Base-Base interactions energy: -218.774 where: short stacking energy: -77.842 Base-Backbone interact. energy: -1.601 local terms energy: -100.147007 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -19.297 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -297.953351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.953351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.953351 (E_RNA) where: Base-Base interactions energy: -191.510 where: short stacking energy: -92.722 Base-Backbone interact. energy: -0.001 local terms energy: -106.442159 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -27.340 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -281.425440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.425440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.425440 (E_RNA) where: Base-Base interactions energy: -183.814 where: short stacking energy: -84.416 Base-Backbone interact. energy: -0.651 local terms energy: -96.960715 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -23.266 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -234.101877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.101877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.101877 (E_RNA) where: Base-Base interactions energy: -151.927 where: short stacking energy: -70.408 Base-Backbone interact. energy: 0.788 local terms energy: -82.963826 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -13.431 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -241.208636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.208636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.208636 (E_RNA) where: Base-Base interactions energy: -160.073 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.250 local terms energy: -80.885908 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -13.162 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -194.545796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.545796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.545796 (E_RNA) where: Base-Base interactions energy: -109.339 where: short stacking energy: -63.275 Base-Backbone interact. energy: -0.301 local terms energy: -84.905241 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -12.836 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -115.883576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.883576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.883576 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -41.352 Base-Backbone interact. energy: -0.439 local terms energy: -68.139886 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -5.702 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -103.855545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.855545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.855545 (E_RNA) where: Base-Base interactions energy: -40.385 where: short stacking energy: -40.385 Base-Backbone interact. energy: -1.185 local terms energy: -62.285358 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -6.152 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -105.534921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.534921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.534921 (E_RNA) where: Base-Base interactions energy: -37.326 where: short stacking energy: -37.326 Base-Backbone interact. energy: 0.165 local terms energy: -68.374334 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -327.778650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.778650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.778650 (E_RNA) where: Base-Base interactions energy: -229.414 where: short stacking energy: -91.474 Base-Backbone interact. energy: -0.341 local terms energy: -98.023440 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -311.296808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.296808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.296808 (E_RNA) where: Base-Base interactions energy: -204.951 where: short stacking energy: -101.109 Base-Backbone interact. energy: -0.018 local terms energy: -106.328068 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -32.102 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -297.661751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.661751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.661751 (E_RNA) where: Base-Base interactions energy: -197.322 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.983 local terms energy: -99.356613 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -285.035802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.035802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.035802 (E_RNA) where: Base-Base interactions energy: -188.420 where: short stacking energy: -91.901 Base-Backbone interact. energy: -0.135 local terms energy: -96.480635 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -27.435 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -247.492355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.492355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.492355 (E_RNA) where: Base-Base interactions energy: -161.420 where: short stacking energy: -80.170 Base-Backbone interact. energy: 0.247 local terms energy: -86.319389 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -17.105 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -232.627514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.627514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.627514 (E_RNA) where: Base-Base interactions energy: -155.154 where: short stacking energy: -64.129 Base-Backbone interact. energy: -0.038 local terms energy: -77.435212 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -131.088256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.088256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.088256 (E_RNA) where: Base-Base interactions energy: -57.136 where: short stacking energy: -45.701 Base-Backbone interact. energy: 0.161 local terms energy: -74.112622 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -188.650263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.650263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.650263 (E_RNA) where: Base-Base interactions energy: -114.743 where: short stacking energy: -55.111 Base-Backbone interact. energy: 1.125 local terms energy: -75.032916 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -105.985579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.985579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.985579 (E_RNA) where: Base-Base interactions energy: -30.300 where: short stacking energy: -28.073 Base-Backbone interact. energy: -1.069 local terms energy: -74.616827 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -15.451 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: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -101.898219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.898219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.898219 (E_RNA) where: Base-Base interactions energy: -38.890 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.954 local terms energy: -62.054122 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: 3.413 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: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -325.066794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.066794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.066794 (E_RNA) where: Base-Base interactions energy: -210.950 where: short stacking energy: -88.476 Base-Backbone interact. energy: -1.197 local terms energy: -112.918895 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -24.219 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -308.379072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.379072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.379072 (E_RNA) where: Base-Base interactions energy: -199.547 where: short stacking energy: -91.647 Base-Backbone interact. energy: -1.055 local terms energy: -107.776461 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -302.916635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.916635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.916635 (E_RNA) where: Base-Base interactions energy: -200.205 where: short stacking energy: -99.182 Base-Backbone interact. energy: 0.878 local terms energy: -103.589437 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -288.435968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.435968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.435968 (E_RNA) where: Base-Base interactions energy: -189.029 where: short stacking energy: -91.491 Base-Backbone interact. energy: -0.255 local terms energy: -99.152323 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -26.359 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -229.123368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.123368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.123368 (E_RNA) where: Base-Base interactions energy: -144.329 where: short stacking energy: -71.140 Base-Backbone interact. energy: 1.577 local terms energy: -86.370501 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -14.741 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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -244.105596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.105596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.105596 (E_RNA) where: Base-Base interactions energy: -156.706 where: short stacking energy: -72.043 Base-Backbone interact. energy: -0.235 local terms energy: -87.163918 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -128.244646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.244646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.244646 (E_RNA) where: Base-Base interactions energy: -66.379 where: short stacking energy: -42.066 Base-Backbone interact. energy: -0.373 local terms energy: -61.492207 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -2.264 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -126.697631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.697631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.697631 (E_RNA) where: Base-Base interactions energy: -50.857 where: short stacking energy: -50.857 Base-Backbone interact. energy: -0.012 local terms energy: -75.828746 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -8.076 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -175.224893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.224893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.224893 (E_RNA) where: Base-Base interactions energy: -103.676 where: short stacking energy: -51.407 Base-Backbone interact. energy: 0.276 local terms energy: -71.824949 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -111.879307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.879307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.879307 (E_RNA) where: Base-Base interactions energy: -44.526 where: short stacking energy: -27.872 Base-Backbone interact. energy: -0.222 local terms energy: -67.131231 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -322.692262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.692262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.692262 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -90.774 Base-Backbone interact. energy: -0.282 local terms energy: -107.336375 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -316.854016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.854016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.854016 (E_RNA) where: Base-Base interactions energy: -207.311 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.092 local terms energy: -109.450972 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -303.418411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.418411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.418411 (E_RNA) where: Base-Base interactions energy: -190.259 where: short stacking energy: -99.318 Base-Backbone interact. energy: -1.638 local terms energy: -111.521406 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -32.517 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -291.142074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.142074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.142074 (E_RNA) where: Base-Base interactions energy: -191.391 where: short stacking energy: -93.304 Base-Backbone interact. energy: -0.196 local terms energy: -99.555290 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -29.972 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: 34 Temperature: 1.100000 Total energy: -249.735397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.735397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.735397 (E_RNA) where: Base-Base interactions energy: -157.526 where: short stacking energy: -71.853 Base-Backbone interact. energy: -0.921 local terms energy: -91.287886 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -17.030 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -232.822448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.822448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.822448 (E_RNA) where: Base-Base interactions energy: -143.255 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.172 local terms energy: -89.395473 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -111.365597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.365597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.365597 (E_RNA) where: Base-Base interactions energy: -47.348 where: short stacking energy: -40.826 Base-Backbone interact. energy: -0.050 local terms energy: -63.967336 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: 0.199 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -121.102174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.102174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.102174 (E_RNA) where: Base-Base interactions energy: -47.594 where: short stacking energy: -32.688 Base-Backbone interact. energy: -0.304 local terms energy: -73.204060 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -2.198 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: 34 Temperature: 1.300000 Total energy: -165.399920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.399920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.399920 (E_RNA) where: Base-Base interactions energy: -97.380 where: short stacking energy: -39.920 Base-Backbone interact. energy: -0.262 local terms energy: -67.758439 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -8.884 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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -95.874052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.874052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.874052 (E_RNA) where: Base-Base interactions energy: -38.333 where: short stacking energy: -33.585 Base-Backbone interact. energy: -0.259 local terms energy: -57.282200 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -5.444 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: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -319.699293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.699293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.699293 (E_RNA) where: Base-Base interactions energy: -217.190 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.593 local terms energy: -101.916235 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -317.938436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.938436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938436 (E_RNA) where: Base-Base interactions energy: -201.552 where: short stacking energy: -100.384 Base-Backbone interact. energy: -0.031 local terms energy: -116.355397 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -33.343 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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -300.080979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.080979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.080979 (E_RNA) where: Base-Base interactions energy: -190.800 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.097 local terms energy: -109.183494 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -294.446517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.446517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.446517 (E_RNA) where: Base-Base interactions energy: -195.132 where: short stacking energy: -95.993 Base-Backbone interact. energy: -0.059 local terms energy: -99.255288 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -27.909 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: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -246.745808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.745808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.745808 (E_RNA) where: Base-Base interactions energy: -166.849 where: short stacking energy: -71.861 Base-Backbone interact. energy: 0.050 local terms energy: -79.947210 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -263.585325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.585325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.585325 (E_RNA) where: Base-Base interactions energy: -169.862 where: short stacking energy: -78.390 Base-Backbone interact. energy: 0.491 local terms energy: -94.214659 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -16.336 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -137.509950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.509950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.509950 (E_RNA) where: Base-Base interactions energy: -61.598 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.206 local terms energy: -75.705901 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -4.653 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: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -127.752536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.752536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.752536 (E_RNA) where: Base-Base interactions energy: -65.938 where: short stacking energy: -35.480 Base-Backbone interact. energy: 0.611 local terms energy: -62.425262 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -109.048774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.048774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.048774 (E_RNA) where: Base-Base interactions energy: -45.339 where: short stacking energy: -41.192 Base-Backbone interact. energy: -0.349 local terms energy: -63.361510 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -6.778 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: 35 Temperature: 1.350000 Total energy: -90.897511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.897511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.897511 (E_RNA) where: Base-Base interactions energy: -25.231 where: short stacking energy: -25.231 Base-Backbone interact. energy: -0.213 local terms energy: -65.453613 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -315.001410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.001410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.001410 (E_RNA) where: Base-Base interactions energy: -202.978 where: short stacking energy: -100.969 Base-Backbone interact. energy: -0.765 local terms energy: -111.258480 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -312.903226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.903226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.903226 (E_RNA) where: Base-Base interactions energy: -218.048 where: short stacking energy: -91.849 Base-Backbone interact. energy: -0.514 local terms energy: -94.340921 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -23.178 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -309.659731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.659731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.659731 (E_RNA) where: Base-Base interactions energy: -199.016 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.062 local terms energy: -110.582305 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -26.936 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: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -293.503901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.503901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.503901 (E_RNA) where: Base-Base interactions energy: -192.016 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.759 local terms energy: -100.729165 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -32.538 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -246.439117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.439117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.439117 (E_RNA) where: Base-Base interactions energy: -163.112 where: short stacking energy: -77.122 Base-Backbone interact. energy: -0.204 local terms energy: -83.122949 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -10.089 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -236.820814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.820814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.820814 (E_RNA) where: Base-Base interactions energy: -143.017 where: short stacking energy: -68.911 Base-Backbone interact. energy: -1.367 local terms energy: -92.436835 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.192 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: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -183.359365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.359365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.359365 (E_RNA) where: Base-Base interactions energy: -99.723 where: short stacking energy: -53.715 Base-Backbone interact. energy: -0.534 local terms energy: -83.102627 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -6.830 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: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -115.342097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.342097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.342097 (E_RNA) where: Base-Base interactions energy: -53.191 where: short stacking energy: -44.187 Base-Backbone interact. energy: -0.812 local terms energy: -61.338975 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -7.108 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: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -112.107738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.107738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.107738 (E_RNA) where: Base-Base interactions energy: -41.659 where: short stacking energy: -41.261 Base-Backbone interact. energy: -0.813 local terms energy: -69.634991 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -8.017 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -122.317560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.317560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.317560 (E_RNA) where: Base-Base interactions energy: -48.144 where: short stacking energy: -33.603 Base-Backbone interact. energy: -0.982 local terms energy: -73.191187 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -4.649 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -314.436616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.436616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.436616 (E_RNA) where: Base-Base interactions energy: -211.072 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.051 local terms energy: -103.312878 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -30.457 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -311.258147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.258147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.258147 (E_RNA) where: Base-Base interactions energy: -208.715 where: short stacking energy: -83.420 Base-Backbone interact. energy: 1.908 local terms energy: -104.451613 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -300.863176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.863176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.863176 (E_RNA) where: Base-Base interactions energy: -201.178 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.598 local terms energy: -99.086806 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -30.184 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: 37 Temperature: 1.050000 Total energy: -258.697756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.697756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.697756 (E_RNA) where: Base-Base interactions energy: -165.234 where: short stacking energy: -77.416 Base-Backbone interact. energy: -0.200 local terms energy: -93.263417 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -16.768 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -296.885077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.885077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.885077 (E_RNA) where: Base-Base interactions energy: -202.460 where: short stacking energy: -96.805 Base-Backbone interact. energy: -1.070 local terms energy: -93.355289 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.988 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -208.478073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.478073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.478073 (E_RNA) where: Base-Base interactions energy: -122.617 where: short stacking energy: -70.161 Base-Backbone interact. energy: -0.624 local terms energy: -85.237001 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -17.956 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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -245.123250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.123250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.123250 (E_RNA) where: Base-Base interactions energy: -156.326 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.005 local terms energy: -88.792476 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -113.351648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.351648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.351648 (E_RNA) where: Base-Base interactions energy: -50.796 where: short stacking energy: -43.209 Base-Backbone interact. energy: -0.152 local terms energy: -62.403479 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -162.242175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.242175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.242175 (E_RNA) where: Base-Base interactions energy: -78.725 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.229 local terms energy: -83.288098 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -111.616161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.616161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.616161 (E_RNA) where: Base-Base interactions energy: -57.022 where: short stacking energy: -41.102 Base-Backbone interact. energy: -0.180 local terms energy: -54.414905 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -7.184 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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -323.322858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.322858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.322858 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.540 local terms energy: -99.885640 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -302.419923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.419923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.419923 (E_RNA) where: Base-Base interactions energy: -193.969 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.076 local terms energy: -108.374635 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -27.165 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -301.313887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.313887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.313887 (E_RNA) where: Base-Base interactions energy: -194.868 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.792 local terms energy: -105.654262 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -26.685 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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -261.391519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.391519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.391519 (E_RNA) where: Base-Base interactions energy: -176.366 where: short stacking energy: -73.501 Base-Backbone interact. energy: -0.025 local terms energy: -85.000836 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -14.624 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -282.207312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.207312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.207312 (E_RNA) where: Base-Base interactions energy: -179.601 where: short stacking energy: -88.377 Base-Backbone interact. energy: -0.066 local terms energy: -102.540097 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -28.332 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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -208.169243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.169243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.169243 (E_RNA) where: Base-Base interactions energy: -125.731 where: short stacking energy: -58.990 Base-Backbone interact. energy: -0.382 local terms energy: -82.056518 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -9.225 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: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -238.959988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.959988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.959988 (E_RNA) where: Base-Base interactions energy: -159.881 where: short stacking energy: -83.252 Base-Backbone interact. energy: -0.055 local terms energy: -79.023776 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -130.371803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.371803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.371803 (E_RNA) where: Base-Base interactions energy: -63.036 where: short stacking energy: -49.565 Base-Backbone interact. energy: -0.659 local terms energy: -66.677143 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -2.998 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: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -141.304450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.304450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.304450 (E_RNA) where: Base-Base interactions energy: -74.650 where: short stacking energy: -32.272 Base-Backbone interact. energy: -0.345 local terms energy: -66.309858 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -1.777 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: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -98.508563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.508563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.508563 (E_RNA) where: Base-Base interactions energy: -36.336 where: short stacking energy: -29.804 Base-Backbone interact. energy: -0.231 local terms energy: -61.941411 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -3.648 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -325.499783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.499783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.499783 (E_RNA) where: Base-Base interactions energy: -219.099 where: short stacking energy: -88.777 Base-Backbone interact. energy: -1.293 local terms energy: -105.107132 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -311.279746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.279746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.279746 (E_RNA) where: Base-Base interactions energy: -202.879 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.317 local terms energy: -108.083486 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -26.437 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -293.685261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.685261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.685261 (E_RNA) where: Base-Base interactions energy: -193.209 where: short stacking energy: -92.482 Base-Backbone interact. energy: 0.055 local terms energy: -100.531552 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -294.845566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.845566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.845566 (E_RNA) where: Base-Base interactions energy: -190.148 where: short stacking energy: -95.351 Base-Backbone interact. energy: -0.138 local terms energy: -104.560307 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -259.841825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.841825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.841825 (E_RNA) where: Base-Base interactions energy: -183.113 where: short stacking energy: -71.181 Base-Backbone interact. energy: 0.398 local terms energy: -77.127041 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -15.499 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -224.523531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.523531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.523531 (E_RNA) where: Base-Base interactions energy: -140.138 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.599 local terms energy: -83.786082 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -12.582 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -217.314304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.314304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.314304 (E_RNA) where: Base-Base interactions energy: -139.076 where: short stacking energy: -60.385 Base-Backbone interact. energy: -0.636 local terms energy: -77.602345 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -9.972 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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -109.212479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.212479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.212479 (E_RNA) where: Base-Base interactions energy: -39.905 where: short stacking energy: -39.905 Base-Backbone interact. energy: -0.078 local terms energy: -69.229298 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -7.443 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: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -115.574923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.574923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.574923 (E_RNA) where: Base-Base interactions energy: -48.799 where: short stacking energy: -40.395 Base-Backbone interact. energy: -0.450 local terms energy: -66.325789 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -8.163 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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -104.343738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.343738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.343738 (E_RNA) where: Base-Base interactions energy: -38.789 where: short stacking energy: -38.470 Base-Backbone interact. energy: -0.280 local terms energy: -65.274882 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -6.436 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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -316.236449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.236449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.236449 (E_RNA) where: Base-Base interactions energy: -211.563 where: short stacking energy: -90.053 Base-Backbone interact. energy: -0.898 local terms energy: -103.775189 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -24.477 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -295.073752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.073752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.073752 (E_RNA) where: Base-Base interactions energy: -187.262 where: short stacking energy: -96.042 Base-Backbone interact. energy: -0.599 local terms energy: -107.212812 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -26.387 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -284.896157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.896157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.896157 (E_RNA) where: Base-Base interactions energy: -191.006 where: short stacking energy: -90.033 Base-Backbone interact. energy: 1.157 local terms energy: -95.047567 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -27.044 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -298.928496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.928496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.928496 (E_RNA) where: Base-Base interactions energy: -194.563 where: short stacking energy: -87.628 Base-Backbone interact. energy: -0.418 local terms energy: -103.947709 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -30.511 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -245.425065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.425065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.425065 (E_RNA) where: Base-Base interactions energy: -153.605 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.257 local terms energy: -91.563224 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -21.510 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -250.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.346509 (E_RNA) where: Base-Base interactions energy: -163.591 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.652 local terms energy: -86.103822 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -17.652 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: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -209.405360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.405360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.405360 (E_RNA) where: Base-Base interactions energy: -125.637 where: short stacking energy: -63.282 Base-Backbone interact. energy: -0.428 local terms energy: -83.340434 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -117.578093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.578093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.578093 (E_RNA) where: Base-Base interactions energy: -52.827 where: short stacking energy: -43.186 Base-Backbone interact. energy: -0.405 local terms energy: -64.346439 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -9.602 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: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -109.880800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.880800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.880800 (E_RNA) where: Base-Base interactions energy: -44.374 where: short stacking energy: -44.374 Base-Backbone interact. energy: -0.087 local terms energy: -65.420767 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -13.490 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -105.506549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.506549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.506549 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -32.028 Base-Backbone interact. energy: -0.321 local terms energy: -61.317012 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -2.165 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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -318.809295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.809295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.809295 (E_RNA) where: Base-Base interactions energy: -217.705 where: short stacking energy: -89.667 Base-Backbone interact. energy: -1.209 local terms energy: -99.895323 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -309.361360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.361360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.361360 (E_RNA) where: Base-Base interactions energy: -196.923 where: short stacking energy: -96.409 Base-Backbone interact. energy: -0.448 local terms energy: -111.991070 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -29.306 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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -294.349741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.349741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.349741 (E_RNA) where: Base-Base interactions energy: -191.832 where: short stacking energy: -90.157 Base-Backbone interact. energy: -0.004 local terms energy: -102.514159 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -285.596765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.596765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.596765 (E_RNA) where: Base-Base interactions energy: -194.740 where: short stacking energy: -88.663 Base-Backbone interact. energy: 0.420 local terms energy: -91.277154 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -244.977311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.977311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.977311 (E_RNA) where: Base-Base interactions energy: -153.726 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.478 local terms energy: -90.773823 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -243.992494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.992494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.992494 (E_RNA) where: Base-Base interactions energy: -161.764 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.768 local terms energy: -81.460890 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -234.287235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.287235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.287235 (E_RNA) where: Base-Base interactions energy: -138.221 where: short stacking energy: -68.405 Base-Backbone interact. energy: 0.464 local terms energy: -96.530566 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -11.100 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -122.786844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.786844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.786844 (E_RNA) where: Base-Base interactions energy: -52.926 where: short stacking energy: -35.789 Base-Backbone interact. energy: -0.257 local terms energy: -69.603182 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -2.210 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -141.923283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.923283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.923283 (E_RNA) where: Base-Base interactions energy: -69.086 where: short stacking energy: -53.830 Base-Backbone interact. energy: -1.295 local terms energy: -71.542080 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -122.789279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.789279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.789279 (E_RNA) where: Base-Base interactions energy: -53.916 where: short stacking energy: -37.433 Base-Backbone interact. energy: -0.317 local terms energy: -68.556745 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -307.011686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.011686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.011686 (E_RNA) where: Base-Base interactions energy: -198.992 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.024 local terms energy: -107.994904 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -14.187 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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -300.992872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.992872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.992872 (E_RNA) where: Base-Base interactions energy: -195.343 where: short stacking energy: -83.980 Base-Backbone interact. energy: 0.090 local terms energy: -105.739845 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -309.087940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.087940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.087940 (E_RNA) where: Base-Base interactions energy: -199.410 where: short stacking energy: -97.160 Base-Backbone interact. energy: -0.629 local terms energy: -109.048992 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.555 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -286.299814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.299814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.299814 (E_RNA) where: Base-Base interactions energy: -187.354 where: short stacking energy: -81.886 Base-Backbone interact. energy: -0.788 local terms energy: -98.157727 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -14.152 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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -256.953511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.953511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.953511 (E_RNA) where: Base-Base interactions energy: -163.671 where: short stacking energy: -80.685 Base-Backbone interact. energy: 0.232 local terms energy: -93.514412 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -225.195749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.195749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.195749 (E_RNA) where: Base-Base interactions energy: -146.117 where: short stacking energy: -59.579 Base-Backbone interact. energy: -0.360 local terms energy: -78.718587 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -13.662 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: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -208.460457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.460457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.460457 (E_RNA) where: Base-Base interactions energy: -123.129 where: short stacking energy: -67.131 Base-Backbone interact. energy: 0.313 local terms energy: -85.644273 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -11.261 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -120.244498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.244498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.244498 (E_RNA) where: Base-Base interactions energy: -41.660 where: short stacking energy: -41.660 Base-Backbone interact. energy: -0.133 local terms energy: -78.452015 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -9.896 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -108.920873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.920873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.920873 (E_RNA) where: Base-Base interactions energy: -45.563 where: short stacking energy: -40.989 Base-Backbone interact. energy: -0.153 local terms energy: -63.205159 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -5.781 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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -116.053706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.053706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.053706 (E_RNA) where: Base-Base interactions energy: -40.170 where: short stacking energy: -35.781 Base-Backbone interact. energy: -0.127 local terms energy: -75.756251 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -8.437 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -312.549328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.549328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.549328 (E_RNA) where: Base-Base interactions energy: -199.555 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.009 local terms energy: -112.985264 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -30.600 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -315.232366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.232366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.232366 (E_RNA) where: Base-Base interactions energy: -220.537 where: short stacking energy: -99.003 Base-Backbone interact. energy: -2.192 local terms energy: -92.502767 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -12.416 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -303.969603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.969603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.969603 (E_RNA) where: Base-Base interactions energy: -190.036 where: short stacking energy: -98.568 Base-Backbone interact. energy: -0.401 local terms energy: -113.532367 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -30.830 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: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -286.471830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.471830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.471830 (E_RNA) where: Base-Base interactions energy: -195.660 where: short stacking energy: -93.764 Base-Backbone interact. energy: 0.084 local terms energy: -90.895613 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -25.830 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: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -238.602651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.602651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.602651 (E_RNA) where: Base-Base interactions energy: -146.296 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.790 local terms energy: -91.516355 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -12.684 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: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -223.595349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.595349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.595349 (E_RNA) where: Base-Base interactions energy: -142.354 where: short stacking energy: -71.915 Base-Backbone interact. energy: -0.356 local terms energy: -80.885754 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -15.419 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: 43 Temperature: 1.200000 Total energy: -233.056523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.056523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.056523 (E_RNA) where: Base-Base interactions energy: -152.689 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.528 local terms energy: -79.839234 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -14.743 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: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -115.844647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.844647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.844647 (E_RNA) where: Base-Base interactions energy: -50.097 where: short stacking energy: -27.133 Base-Backbone interact. energy: 0.534 local terms energy: -66.281208 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -102.501371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.501371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.501371 (E_RNA) where: Base-Base interactions energy: -36.229 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.441 local terms energy: -65.831503 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -110.247843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.247843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.247843 (E_RNA) where: Base-Base interactions energy: -53.657 where: short stacking energy: -40.792 Base-Backbone interact. energy: 1.437 local terms energy: -58.028301 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -2.237 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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -310.554236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.554236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.554236 (E_RNA) where: Base-Base interactions energy: -208.083 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.010 local terms energy: -102.461110 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -299.553707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.553707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.553707 (E_RNA) where: Base-Base interactions energy: -190.059 where: short stacking energy: -94.687 Base-Backbone interact. energy: -0.800 local terms energy: -108.694799 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -28.694 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -303.651594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.651594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.651594 (E_RNA) where: Base-Base interactions energy: -196.804 where: short stacking energy: -90.235 Base-Backbone interact. energy: -0.095 local terms energy: -106.752196 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -27.834 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -283.994455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.994455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.994455 (E_RNA) where: Base-Base interactions energy: -182.629 where: short stacking energy: -85.405 Base-Backbone interact. energy: -0.219 local terms energy: -101.146433 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -24.585 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: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -238.563309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.563309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.563309 (E_RNA) where: Base-Base interactions energy: -138.950 where: short stacking energy: -79.159 Base-Backbone interact. energy: -0.283 local terms energy: -99.330228 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -15.418 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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -263.804616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.804616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.804616 (E_RNA) where: Base-Base interactions energy: -163.477 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.752 local terms energy: -99.575577 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.982 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -245.629396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.629396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.629396 (E_RNA) where: Base-Base interactions energy: -151.625 where: short stacking energy: -70.208 Base-Backbone interact. energy: -1.138 local terms energy: -92.866411 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -12.813 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: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -113.986920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.986920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.986920 (E_RNA) where: Base-Base interactions energy: -55.107 where: short stacking energy: -51.225 Base-Backbone interact. energy: -0.052 local terms energy: -58.828350 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -1.366 tors. eta vs tors. theta energy: -2.199 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -114.977952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.977952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.977952 (E_RNA) where: Base-Base interactions energy: -44.944 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.122 local terms energy: -69.912717 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -103.029275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.029275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.029275 (E_RNA) where: Base-Base interactions energy: -41.147 where: short stacking energy: -37.279 Base-Backbone interact. energy: -0.419 local terms energy: -61.463341 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -0.674 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -338.656011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.656011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.656011 (E_RNA) where: Base-Base interactions energy: -222.892 where: short stacking energy: -104.167 Base-Backbone interact. energy: -0.922 local terms energy: -114.842437 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -25.554 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: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -305.588433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.588433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.588433 (E_RNA) where: Base-Base interactions energy: -198.116 where: short stacking energy: -99.526 Base-Backbone interact. energy: -0.060 local terms energy: -107.412623 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -27.958 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -311.773786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.773786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.773786 (E_RNA) where: Base-Base interactions energy: -200.919 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.072 local terms energy: -110.783396 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -32.340 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: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -284.542005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.542005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.542005 (E_RNA) where: Base-Base interactions energy: -191.454 where: short stacking energy: -98.031 Base-Backbone interact. energy: -0.118 local terms energy: -92.970407 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -30.192 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -248.047706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.047706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.047706 (E_RNA) where: Base-Base interactions energy: -147.140 where: short stacking energy: -74.889 Base-Backbone interact. energy: -0.015 local terms energy: -100.893213 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -24.946 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -232.069225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.069225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.069225 (E_RNA) where: Base-Base interactions energy: -139.941 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.053 local terms energy: -92.075946 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -17.923 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: 45 Temperature: 1.200000 Total energy: -224.654271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.654271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.654271 (E_RNA) where: Base-Base interactions energy: -134.192 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.897 local terms energy: -89.564926 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -17.060 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -124.281261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.281261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.281261 (E_RNA) where: Base-Base interactions energy: -56.188 where: short stacking energy: -52.979 Base-Backbone interact. energy: -1.150 local terms energy: -66.942625 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -7.302 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -119.033068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.033068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.033068 (E_RNA) where: Base-Base interactions energy: -41.489 where: short stacking energy: -40.252 Base-Backbone interact. energy: 0.478 local terms energy: -78.022059 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -15.603 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: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -113.183167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.183167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.183167 (E_RNA) where: Base-Base interactions energy: -45.213 where: short stacking energy: -22.900 Base-Backbone interact. energy: -0.498 local terms energy: -67.471923 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: 1.659 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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -330.568740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.568740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.568740 (E_RNA) where: Base-Base interactions energy: -223.576 where: short stacking energy: -93.323 Base-Backbone interact. energy: -1.431 local terms energy: -105.562474 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -25.050 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -315.190475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.190475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.190475 (E_RNA) where: Base-Base interactions energy: -205.195 where: short stacking energy: -100.835 Base-Backbone interact. energy: -0.496 local terms energy: -109.499177 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -297.167518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.167518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.167518 (E_RNA) where: Base-Base interactions energy: -187.560 where: short stacking energy: -86.661 Base-Backbone interact. energy: -1.226 local terms energy: -108.381641 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -28.308 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -286.050093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.050093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.050093 (E_RNA) where: Base-Base interactions energy: -185.745 where: short stacking energy: -85.945 Base-Backbone interact. energy: -0.439 local terms energy: -99.865815 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -27.487 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -252.598967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.598967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.598967 (E_RNA) where: Base-Base interactions energy: -160.384 where: short stacking energy: -85.620 Base-Backbone interact. energy: 0.000 local terms energy: -92.215157 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -23.190 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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -213.371665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.371665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.371665 (E_RNA) where: Base-Base interactions energy: -143.340 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.638 local terms energy: -69.393249 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -7.597 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -243.656950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.656950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.656950 (E_RNA) where: Base-Base interactions energy: -153.742 where: short stacking energy: -83.236 Base-Backbone interact. energy: 0.182 local terms energy: -90.096914 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -115.579976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.579976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.579976 (E_RNA) where: Base-Base interactions energy: -44.774 where: short stacking energy: -44.489 Base-Backbone interact. energy: -0.167 local terms energy: -70.639413 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -108.865740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.865740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.865740 (E_RNA) where: Base-Base interactions energy: -40.285 where: short stacking energy: -34.660 Base-Backbone interact. energy: -0.804 local terms energy: -67.776445 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -110.026289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.026289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.026289 (E_RNA) where: Base-Base interactions energy: -42.968 where: short stacking energy: -42.968 Base-Backbone interact. energy: -0.152 local terms energy: -66.906200 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -327.134183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.134183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.134183 (E_RNA) where: Base-Base interactions energy: -224.786 where: short stacking energy: -86.045 Base-Backbone interact. energy: -0.261 local terms energy: -102.087303 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -23.276 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -325.557880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.557880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.557880 (E_RNA) where: Base-Base interactions energy: -210.684 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.001 local terms energy: -114.872984 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -31.896 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -292.027046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.027046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.027046 (E_RNA) where: Base-Base interactions energy: -197.322 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.061 local terms energy: -94.644106 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -30.122 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: 47 Temperature: 1.050000 Total energy: -297.362026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.362026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.362026 (E_RNA) where: Base-Base interactions energy: -194.570 where: short stacking energy: -95.473 Base-Backbone interact. energy: -0.211 local terms energy: -102.580945 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -31.914 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -248.979357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.979357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.979357 (E_RNA) where: Base-Base interactions energy: -159.688 where: short stacking energy: -79.022 Base-Backbone interact. energy: 0.273 local terms energy: -89.563973 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -255.525787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.525787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.525787 (E_RNA) where: Base-Base interactions energy: -178.327 where: short stacking energy: -65.084 Base-Backbone interact. energy: -0.742 local terms energy: -76.457150 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -13.512 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -182.717352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.717352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.717352 (E_RNA) where: Base-Base interactions energy: -101.175 where: short stacking energy: -55.108 Base-Backbone interact. energy: -0.558 local terms energy: -80.984492 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -6.831 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -121.803392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.803392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.803392 (E_RNA) where: Base-Base interactions energy: -48.617 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.095 local terms energy: -73.091353 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -4.074 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: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -105.693470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.693470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.693470 (E_RNA) where: Base-Base interactions energy: -39.416 where: short stacking energy: -36.050 Base-Backbone interact. energy: -0.436 local terms energy: -65.841231 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -2.021 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: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -112.371099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.371099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.371099 (E_RNA) where: Base-Base interactions energy: -49.450 where: short stacking energy: -41.991 Base-Backbone interact. energy: 0.684 local terms energy: -63.604923 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -319.903654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.903654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.903654 (E_RNA) where: Base-Base interactions energy: -210.504 where: short stacking energy: -99.662 Base-Backbone interact. energy: -0.015 local terms energy: -109.384722 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -29.267 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: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -321.180731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.180731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.180731 (E_RNA) where: Base-Base interactions energy: -210.232 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.879 local terms energy: -110.069816 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -289.849615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.849615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.849615 (E_RNA) where: Base-Base interactions energy: -189.679 where: short stacking energy: -94.127 Base-Backbone interact. energy: -0.258 local terms energy: -99.912877 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -17.747 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: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -302.568291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.568291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.568291 (E_RNA) where: Base-Base interactions energy: -194.412 where: short stacking energy: -102.291 Base-Backbone interact. energy: -0.433 local terms energy: -107.723051 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -245.266686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.266686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.266686 (E_RNA) where: Base-Base interactions energy: -153.017 where: short stacking energy: -79.969 Base-Backbone interact. energy: -0.024 local terms energy: -92.225989 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -22.985 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: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -246.371789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.371789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.371789 (E_RNA) where: Base-Base interactions energy: -159.265 where: short stacking energy: -82.617 Base-Backbone interact. energy: 0.420 local terms energy: -87.526743 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -224.819048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.819048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.819048 (E_RNA) where: Base-Base interactions energy: -138.721 where: short stacking energy: -68.130 Base-Backbone interact. energy: 0.324 local terms energy: -86.421450 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -14.324 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -117.720758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.720758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.720758 (E_RNA) where: Base-Base interactions energy: -46.741 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.911 local terms energy: -70.069185 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -112.140097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.140097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.140097 (E_RNA) where: Base-Base interactions energy: -41.782 where: short stacking energy: -40.324 Base-Backbone interact. energy: -0.187 local terms energy: -70.171330 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -3.849 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: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -100.880174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.880174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.880174 (E_RNA) where: Base-Base interactions energy: -35.391 where: short stacking energy: -31.381 Base-Backbone interact. energy: -0.487 local terms energy: -65.002390 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: 2.045 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: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -323.388949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.388949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.388949 (E_RNA) where: Base-Base interactions energy: -210.346 where: short stacking energy: -96.884 Base-Backbone interact. energy: -0.003 local terms energy: -113.040333 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -31.004 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -313.686616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.686616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.686616 (E_RNA) where: Base-Base interactions energy: -213.002 where: short stacking energy: -90.285 Base-Backbone interact. energy: -1.101 local terms energy: -99.582722 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -11.245 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -283.483140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.483140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.483140 (E_RNA) where: Base-Base interactions energy: -190.782 where: short stacking energy: -95.255 Base-Backbone interact. energy: -0.196 local terms energy: -92.505680 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -27.089 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -284.307572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.307572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.307572 (E_RNA) where: Base-Base interactions energy: -194.526 where: short stacking energy: -93.619 Base-Backbone interact. energy: -0.431 local terms energy: -89.350411 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -236.471974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.471974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.471974 (E_RNA) where: Base-Base interactions energy: -141.211 where: short stacking energy: -70.741 Base-Backbone interact. energy: -0.183 local terms energy: -95.077352 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -17.590 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -241.049787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.049787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.049787 (E_RNA) where: Base-Base interactions energy: -159.387 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.099 local terms energy: -81.563869 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -18.919 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -196.458089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.458089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.458089 (E_RNA) where: Base-Base interactions energy: -118.826 where: short stacking energy: -60.780 Base-Backbone interact. energy: 0.261 local terms energy: -77.892986 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -9.686 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -107.529953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.529953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.529953 (E_RNA) where: Base-Base interactions energy: -46.576 where: short stacking energy: -33.973 Base-Backbone interact. energy: -0.144 local terms energy: -60.809975 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: 3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -106.245827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.245827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.245827 (E_RNA) where: Base-Base interactions energy: -36.464 where: short stacking energy: -35.858 Base-Backbone interact. energy: -0.230 local terms energy: -69.551203 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -98.668537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.668537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.668537 (E_RNA) where: Base-Base interactions energy: -36.125 where: short stacking energy: -33.687 Base-Backbone interact. energy: 1.421 local terms energy: -63.964306 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -8.985 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -317.188897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.188897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.188897 (E_RNA) where: Base-Base interactions energy: -216.252 where: short stacking energy: -87.756 Base-Backbone interact. energy: -1.581 local terms energy: -99.355050 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -314.437996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.437996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.437996 (E_RNA) where: Base-Base interactions energy: -201.274 where: short stacking energy: -88.868 Base-Backbone interact. energy: -1.378 local terms energy: -111.786069 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -304.818590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.818590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.818590 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -99.694 Base-Backbone interact. energy: -0.627 local terms energy: -98.254862 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -29.456 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -287.455349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.455349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.455349 (E_RNA) where: Base-Base interactions energy: -191.138 where: short stacking energy: -93.622 Base-Backbone interact. energy: -0.008 local terms energy: -96.309528 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -249.081120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.081120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.081120 (E_RNA) where: Base-Base interactions energy: -150.037 where: short stacking energy: -72.980 Base-Backbone interact. energy: -0.020 local terms energy: -99.023780 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -247.633465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.633465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.633465 (E_RNA) where: Base-Base interactions energy: -156.925 where: short stacking energy: -78.613 Base-Backbone interact. energy: -0.310 local terms energy: -90.398489 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -18.549 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -117.738389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.738389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.738389 (E_RNA) where: Base-Base interactions energy: -49.149 where: short stacking energy: -45.304 Base-Backbone interact. energy: -0.321 local terms energy: -68.268193 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -5.394 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -213.075448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.075448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.075448 (E_RNA) where: Base-Base interactions energy: -135.893 where: short stacking energy: -61.234 Base-Backbone interact. energy: -1.052 local terms energy: -76.130038 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -106.118505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.118505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.118505 (E_RNA) where: Base-Base interactions energy: -34.373 where: short stacking energy: -26.475 Base-Backbone interact. energy: -0.495 local terms energy: -71.250580 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: 1.074 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: 50 Temperature: 1.350000 Total energy: -97.150881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.150881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.150881 (E_RNA) where: Base-Base interactions energy: -31.417 where: short stacking energy: -28.176 Base-Backbone interact. energy: -0.512 local terms energy: -65.222800 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -325.017150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.017150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.017150 (E_RNA) where: Base-Base interactions energy: -220.689 where: short stacking energy: -89.424 Base-Backbone interact. energy: 2.127 local terms energy: -106.454525 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -18.618 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: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -314.913723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.913723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.913723 (E_RNA) where: Base-Base interactions energy: -204.163 where: short stacking energy: -106.840 Base-Backbone interact. energy: -0.097 local terms energy: -110.654169 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -303.092286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.092286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.092286 (E_RNA) where: Base-Base interactions energy: -193.416 where: short stacking energy: -102.839 Base-Backbone interact. energy: -0.005 local terms energy: -109.670903 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -31.243 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: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -290.226871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.226871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.226871 (E_RNA) where: Base-Base interactions energy: -195.095 where: short stacking energy: -86.106 Base-Backbone interact. energy: -0.661 local terms energy: -94.471127 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -25.957 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: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -254.027855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.027855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.027855 (E_RNA) where: Base-Base interactions energy: -166.543 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.542 local terms energy: -86.943536 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -27.273 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -257.281442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.281442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.281442 (E_RNA) where: Base-Base interactions energy: -166.748 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.983 local terms energy: -89.551187 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -21.136 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -125.009012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.009012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.009012 (E_RNA) where: Base-Base interactions energy: -61.625 where: short stacking energy: -43.138 Base-Backbone interact. energy: -0.402 local terms energy: -62.981750 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -200.674639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.674639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.674639 (E_RNA) where: Base-Base interactions energy: -130.465 where: short stacking energy: -53.542 Base-Backbone interact. energy: -0.193 local terms energy: -70.016391 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -1.408 tors. eta vs tors. theta energy: -8.155 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -110.441938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.441938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.441938 (E_RNA) where: Base-Base interactions energy: -38.138 where: short stacking energy: -31.177 Base-Backbone interact. energy: -0.242 local terms energy: -72.061191 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -104.608814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.608814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.608814 (E_RNA) where: Base-Base interactions energy: -36.070 where: short stacking energy: -26.518 Base-Backbone interact. energy: -0.039 local terms energy: -68.499915 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -4.308 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: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -319.389852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.389852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.389852 (E_RNA) where: Base-Base interactions energy: -212.900 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.056 local terms energy: -106.433393 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -32.156 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -318.713255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.713255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.713255 (E_RNA) where: Base-Base interactions energy: -211.191 where: short stacking energy: -101.500 Base-Backbone interact. energy: -0.240 local terms energy: -107.282283 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.802 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -307.957538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.957538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.957538 (E_RNA) where: Base-Base interactions energy: -196.230 where: short stacking energy: -87.894 Base-Backbone interact. energy: -0.027 local terms energy: -111.700829 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -31.479 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -287.707477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.707477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.707477 (E_RNA) where: Base-Base interactions energy: -184.926 where: short stacking energy: -90.050 Base-Backbone interact. energy: -0.137 local terms energy: -102.645007 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -249.979826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.979826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.979826 (E_RNA) where: Base-Base interactions energy: -158.931 where: short stacking energy: -67.062 Base-Backbone interact. energy: -0.148 local terms energy: -90.900555 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -16.087 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -240.677788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.677788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.677788 (E_RNA) where: Base-Base interactions energy: -152.144 where: short stacking energy: -67.212 Base-Backbone interact. energy: -0.484 local terms energy: -88.049964 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -15.138 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -219.400191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.400191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.400191 (E_RNA) where: Base-Base interactions energy: -143.695 where: short stacking energy: -65.283 Base-Backbone interact. energy: -0.175 local terms energy: -75.530460 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -13.406 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: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -162.891734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.891734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.891734 (E_RNA) where: Base-Base interactions energy: -87.711 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.259 local terms energy: -74.922340 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -14.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -117.331819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.331819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.331819 (E_RNA) where: Base-Base interactions energy: -46.404 where: short stacking energy: -45.996 Base-Backbone interact. energy: -0.221 local terms energy: -70.707220 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -4.770 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: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -104.247332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.247332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.247332 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -37.976 Base-Backbone interact. energy: 0.050 local terms energy: -66.138930 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -9.726 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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -317.162547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.162547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.162547 (E_RNA) where: Base-Base interactions energy: -204.556 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.009 local terms energy: -112.597077 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -32.627 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -307.163189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.163189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.163189 (E_RNA) where: Base-Base interactions energy: -201.120 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.294 local terms energy: -105.749414 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -305.240874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.240874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.240874 (E_RNA) where: Base-Base interactions energy: -201.921 where: short stacking energy: -89.881 Base-Backbone interact. energy: -0.705 local terms energy: -102.614973 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.248 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -284.291604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.291604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.291604 (E_RNA) where: Base-Base interactions energy: -183.425 where: short stacking energy: -95.800 Base-Backbone interact. energy: -0.586 local terms energy: -100.280986 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -28.438 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: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -248.414002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.414002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.414002 (E_RNA) where: Base-Base interactions energy: -154.100 where: short stacking energy: -78.238 Base-Backbone interact. energy: -0.664 local terms energy: -93.650590 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -21.754 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: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -246.034197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.034197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.034197 (E_RNA) where: Base-Base interactions energy: -150.034 where: short stacking energy: -69.393 Base-Backbone interact. energy: 0.444 local terms energy: -96.444833 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -229.186701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.186701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.186701 (E_RNA) where: Base-Base interactions energy: -141.977 where: short stacking energy: -71.294 Base-Backbone interact. energy: -0.603 local terms energy: -86.605941 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -21.937 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: 53 Temperature: 1.250000 Total energy: -155.215422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.215422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.215422 (E_RNA) where: Base-Base interactions energy: -83.989 where: short stacking energy: -37.019 Base-Backbone interact. energy: 3.592 local terms energy: -74.818084 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -113.535836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.535836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.535836 (E_RNA) where: Base-Base interactions energy: -43.992 where: short stacking energy: -39.430 Base-Backbone interact. energy: -0.089 local terms energy: -69.454790 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -104.183973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.183973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.183973 (E_RNA) where: Base-Base interactions energy: -41.346 where: short stacking energy: -40.122 Base-Backbone interact. energy: -0.962 local terms energy: -61.875421 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -2.547 tors. eta vs tors. theta energy: -5.594 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: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -320.402981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.402981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.402981 (E_RNA) where: Base-Base interactions energy: -211.090 where: short stacking energy: -97.774 Base-Backbone interact. energy: -0.013 local terms energy: -109.299899 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -29.513 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -312.708954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.708954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.708954 (E_RNA) where: Base-Base interactions energy: -204.976 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.026 local terms energy: -107.706869 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -29.631 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -276.089629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.089629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.089629 (E_RNA) where: Base-Base interactions energy: -185.891 where: short stacking energy: -85.783 Base-Backbone interact. energy: -1.107 local terms energy: -89.091331 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -21.933 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -283.441122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.441122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.441122 (E_RNA) where: Base-Base interactions energy: -186.971 where: short stacking energy: -80.461 Base-Backbone interact. energy: -1.676 local terms energy: -94.794382 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.439 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: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -255.196709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.196709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.196709 (E_RNA) where: Base-Base interactions energy: -151.812 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.077 local terms energy: -103.307587 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -244.136140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.136140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.136140 (E_RNA) where: Base-Base interactions energy: -160.528 where: short stacking energy: -77.813 Base-Backbone interact. energy: -0.375 local terms energy: -83.233465 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -225.430049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.430049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.430049 (E_RNA) where: Base-Base interactions energy: -141.378 where: short stacking energy: -60.625 Base-Backbone interact. energy: -0.468 local terms energy: -83.583121 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -163.470804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.470804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.470804 (E_RNA) where: Base-Base interactions energy: -88.259 where: short stacking energy: -53.744 Base-Backbone interact. energy: -0.501 local terms energy: -74.711221 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -7.712 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: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -102.427105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.427105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.427105 (E_RNA) where: Base-Base interactions energy: -32.246 where: short stacking energy: -32.246 Base-Backbone interact. energy: -0.232 local terms energy: -69.949101 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -9.475 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -110.304289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.304289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.304289 (E_RNA) where: Base-Base interactions energy: -44.021 where: short stacking energy: -42.995 Base-Backbone interact. energy: 1.798 local terms energy: -68.081194 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -317.912591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.912591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.912591 (E_RNA) where: Base-Base interactions energy: -203.237 where: short stacking energy: -93.921 Base-Backbone interact. energy: -0.011 local terms energy: -114.663945 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -27.018 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -293.160787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.160787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.160787 (E_RNA) where: Base-Base interactions energy: -189.210 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.008 local terms energy: -103.943048 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -25.660 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -296.660174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.660174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.660174 (E_RNA) where: Base-Base interactions energy: -191.490 where: short stacking energy: -96.810 Base-Backbone interact. energy: -0.009 local terms energy: -105.161290 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -290.924217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.924217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.924217 (E_RNA) where: Base-Base interactions energy: -192.724 where: short stacking energy: -93.456 Base-Backbone interact. energy: -0.720 local terms energy: -97.479752 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -12.107 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -250.006824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.006824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.006824 (E_RNA) where: Base-Base interactions energy: -159.365 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.383 local terms energy: -90.259419 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -241.459151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.459151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.459151 (E_RNA) where: Base-Base interactions energy: -153.408 where: short stacking energy: -76.211 Base-Backbone interact. energy: -0.274 local terms energy: -87.776986 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -224.202411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.202411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.202411 (E_RNA) where: Base-Base interactions energy: -146.618 where: short stacking energy: -73.725 Base-Backbone interact. energy: -0.579 local terms energy: -77.006170 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -113.271959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.271959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.271959 (E_RNA) where: Base-Base interactions energy: -44.848 where: short stacking energy: -32.055 Base-Backbone interact. energy: -0.064 local terms energy: -68.360708 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -144.057017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.057017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.057017 (E_RNA) where: Base-Base interactions energy: -81.003 where: short stacking energy: -50.010 Base-Backbone interact. energy: -0.146 local terms energy: -62.907321 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -9.494 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -98.863781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.863781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.863781 (E_RNA) where: Base-Base interactions energy: -32.544 where: short stacking energy: -32.544 Base-Backbone interact. energy: -0.625 local terms energy: -65.694636 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -0.117 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -309.007872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.007872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.007872 (E_RNA) where: Base-Base interactions energy: -205.422 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.000 local terms energy: -103.585384 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -307.098553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.098553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.098553 (E_RNA) where: Base-Base interactions energy: -200.372 where: short stacking energy: -91.688 Base-Backbone interact. energy: -0.379 local terms energy: -106.347417 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -28.915 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -303.493029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.493029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.493029 (E_RNA) where: Base-Base interactions energy: -205.480 where: short stacking energy: -80.399 Base-Backbone interact. energy: -0.838 local terms energy: -97.174833 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -20.803 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -284.446117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.446117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.446117 (E_RNA) where: Base-Base interactions energy: -181.178 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.133 local terms energy: -103.135118 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -23.327 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: 56 Temperature: 1.100000 Total energy: -250.717660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.717660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.717660 (E_RNA) where: Base-Base interactions energy: -160.178 where: short stacking energy: -75.589 Base-Backbone interact. energy: -0.497 local terms energy: -90.042163 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -16.440 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -236.415122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.415122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.415122 (E_RNA) where: Base-Base interactions energy: -138.380 where: short stacking energy: -60.716 Base-Backbone interact. energy: -0.259 local terms energy: -97.776351 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -21.381 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -210.572305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.572305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.572305 (E_RNA) where: Base-Base interactions energy: -124.265 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.280 local terms energy: -86.027418 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -124.209632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.209632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.209632 (E_RNA) where: Base-Base interactions energy: -50.613 where: short stacking energy: -47.269 Base-Backbone interact. energy: -0.552 local terms energy: -73.044906 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -5.620 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: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -139.893281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.893281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.893281 (E_RNA) where: Base-Base interactions energy: -73.877 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.668 local terms energy: -65.348078 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -103.700435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.700435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.700435 (E_RNA) where: Base-Base interactions energy: -42.598 where: short stacking energy: -34.050 Base-Backbone interact. energy: -0.126 local terms energy: -60.976750 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -302.560287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.560287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.560287 (E_RNA) where: Base-Base interactions energy: -197.626 where: short stacking energy: -95.504 Base-Backbone interact. energy: -0.175 local terms energy: -104.759586 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -29.029 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -312.895927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.895927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.895927 (E_RNA) where: Base-Base interactions energy: -209.412 where: short stacking energy: -78.965 Base-Backbone interact. energy: -1.900 local terms energy: -101.583554 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -21.136 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -300.274455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.274455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.274455 (E_RNA) where: Base-Base interactions energy: -198.191 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.476 local terms energy: -101.608123 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -27.655 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -304.869213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.869213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.869213 (E_RNA) where: Base-Base interactions energy: -196.663 where: short stacking energy: -105.059 Base-Backbone interact. energy: -0.014 local terms energy: -108.192491 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -33.052 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: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -238.019894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.019894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.019894 (E_RNA) where: Base-Base interactions energy: -158.103 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.385 local terms energy: -79.532117 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -18.609 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -242.904065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.904065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.904065 (E_RNA) where: Base-Base interactions energy: -159.945 where: short stacking energy: -79.389 Base-Backbone interact. energy: -1.900 local terms energy: -81.058475 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -21.958 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -209.768925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.768925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.768925 (E_RNA) where: Base-Base interactions energy: -135.214 where: short stacking energy: -60.008 Base-Backbone interact. energy: -0.153 local terms energy: -74.402472 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -12.220 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -153.825348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.825348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.825348 (E_RNA) where: Base-Base interactions energy: -83.067 where: short stacking energy: -46.409 Base-Backbone interact. energy: -1.233 local terms energy: -69.525425 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.304 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -121.785209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.785209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.785209 (E_RNA) where: Base-Base interactions energy: -47.399 where: short stacking energy: -47.378 Base-Backbone interact. energy: -0.129 local terms energy: -74.257063 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -12.751 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: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -108.192671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.192671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.192671 (E_RNA) where: Base-Base interactions energy: -43.102 where: short stacking energy: -33.322 Base-Backbone interact. energy: -1.722 local terms energy: -63.368945 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -3.218 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: 58 Temperature: 0.900000 Total energy: -314.504071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.504071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.504071 (E_RNA) where: Base-Base interactions energy: -208.986 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.170 local terms energy: -105.348020 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -30.671 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -317.274355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.274355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.274355 (E_RNA) where: Base-Base interactions energy: -217.500 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.288 local terms energy: -99.486238 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.177 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -299.283940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.283940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.283940 (E_RNA) where: Base-Base interactions energy: -197.481 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.809 local terms energy: -100.994137 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -29.495 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: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -280.163053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.163053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.163053 (E_RNA) where: Base-Base interactions energy: -176.277 where: short stacking energy: -83.896 Base-Backbone interact. energy: -0.136 local terms energy: -103.749648 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.361 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: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -249.488375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.488375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.488375 (E_RNA) where: Base-Base interactions energy: -152.488 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.350 local terms energy: -96.650166 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -237.551869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.551869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.551869 (E_RNA) where: Base-Base interactions energy: -143.440 where: short stacking energy: -69.842 Base-Backbone interact. energy: 0.040 local terms energy: -94.152473 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -19.995 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -208.478099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.478099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.478099 (E_RNA) where: Base-Base interactions energy: -126.056 where: short stacking energy: -68.291 Base-Backbone interact. energy: -0.129 local terms energy: -82.293183 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -172.615102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.615102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.615102 (E_RNA) where: Base-Base interactions energy: -100.593 where: short stacking energy: -48.727 Base-Backbone interact. energy: -0.242 local terms energy: -71.780895 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -136.348139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.348139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.348139 (E_RNA) where: Base-Base interactions energy: -65.837 where: short stacking energy: -34.043 Base-Backbone interact. energy: 0.660 local terms energy: -71.170897 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -5.875 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -101.192297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.192297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.192297 (E_RNA) where: Base-Base interactions energy: -54.981 where: short stacking energy: -29.515 Base-Backbone interact. energy: -0.427 local terms energy: -45.784629 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: 4.315 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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -314.534075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.534075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.534075 (E_RNA) where: Base-Base interactions energy: -196.810 where: short stacking energy: -89.799 Base-Backbone interact. energy: -0.742 local terms energy: -116.982140 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -27.941 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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -314.649983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.649983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.649983 (E_RNA) where: Base-Base interactions energy: -211.135 where: short stacking energy: -82.431 Base-Backbone interact. energy: -1.325 local terms energy: -102.189938 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -11.824 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -293.869283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.869283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.869283 (E_RNA) where: Base-Base interactions energy: -190.503 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.823 local terms energy: -102.544010 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -25.995 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -308.987451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.987451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.987451 (E_RNA) where: Base-Base interactions energy: -202.890 where: short stacking energy: -101.322 Base-Backbone interact. energy: -0.019 local terms energy: -106.079230 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -33.039 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: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -238.778725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.778725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.778725 (E_RNA) where: Base-Base interactions energy: -159.395 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.221 local terms energy: -79.162856 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -240.967774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.967774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.967774 (E_RNA) where: Base-Base interactions energy: -144.735 where: short stacking energy: -72.766 Base-Backbone interact. energy: -0.098 local terms energy: -96.134684 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -13.556 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -237.194219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.194219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.194219 (E_RNA) where: Base-Base interactions energy: -145.399 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.980 local terms energy: -90.814781 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -145.863426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.863426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.863426 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -38.707 Base-Backbone interact. energy: -0.057 local terms energy: -73.435517 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -6.017 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -114.933709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.933709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.933709 (E_RNA) where: Base-Base interactions energy: -42.518 where: short stacking energy: -40.932 Base-Backbone interact. energy: -0.525 local terms energy: -71.891050 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -6.325 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: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -112.812948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.812948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.812948 (E_RNA) where: Base-Base interactions energy: -39.040 where: short stacking energy: -39.040 Base-Backbone interact. energy: 0.823 local terms energy: -74.596074 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -315.874255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.874255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.874255 (E_RNA) where: Base-Base interactions energy: -212.409 where: short stacking energy: -84.902 Base-Backbone interact. energy: -0.929 local terms energy: -102.536346 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -14.354 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -306.410746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.410746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.410746 (E_RNA) where: Base-Base interactions energy: -199.251 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.092 local terms energy: -107.068172 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -30.001 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -307.805493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.805493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.805493 (E_RNA) where: Base-Base interactions energy: -209.099 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.397 local terms energy: -98.309789 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -301.966353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.966353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.966353 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -105.547 Base-Backbone interact. energy: -0.253 local terms energy: -93.869350 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -31.054 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -221.496408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.496408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.496408 (E_RNA) where: Base-Base interactions energy: -132.089 where: short stacking energy: -75.629 Base-Backbone interact. energy: -0.085 local terms energy: -89.322114 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -232.377638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.377638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.377638 (E_RNA) where: Base-Base interactions energy: -148.896 where: short stacking energy: -69.645 Base-Backbone interact. energy: 0.011 local terms energy: -83.493087 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -16.091 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -231.250657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.250657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.250657 (E_RNA) where: Base-Base interactions energy: -139.764 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.817 local terms energy: -90.669182 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -118.627283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.627283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.627283 (E_RNA) where: Base-Base interactions energy: -44.937 where: short stacking energy: -37.942 Base-Backbone interact. energy: -0.090 local terms energy: -73.600260 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -4.817 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: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -109.919497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.919497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.919497 (E_RNA) where: Base-Base interactions energy: -35.289 where: short stacking energy: -35.189 Base-Backbone interact. energy: -0.201 local terms energy: -74.429662 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -1.905 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: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -108.686426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.686426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.686426 (E_RNA) where: Base-Base interactions energy: -35.436 where: short stacking energy: -34.955 Base-Backbone interact. energy: -1.310 local terms energy: -71.940275 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -325.531204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.531204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.531204 (E_RNA) where: Base-Base interactions energy: -226.072 where: short stacking energy: -89.060 Base-Backbone interact. energy: -0.672 local terms energy: -98.787373 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -320.344900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.344900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.344900 (E_RNA) where: Base-Base interactions energy: -211.268 where: short stacking energy: -99.526 Base-Backbone interact. energy: 1.226 local terms energy: -110.302459 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -19.220 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -308.856457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.856457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.856457 (E_RNA) where: Base-Base interactions energy: -198.414 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.098 local terms energy: -110.344622 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -30.889 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -294.920596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.920596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.920596 (E_RNA) where: Base-Base interactions energy: -194.748 where: short stacking energy: -89.179 Base-Backbone interact. energy: -0.019 local terms energy: -100.153961 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -28.182 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: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -229.420788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.420788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.420788 (E_RNA) where: Base-Base interactions energy: -139.903 where: short stacking energy: -67.571 Base-Backbone interact. energy: -0.036 local terms energy: -89.482617 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -13.970 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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -244.183582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.183582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.183582 (E_RNA) where: Base-Base interactions energy: -147.945 where: short stacking energy: -81.495 Base-Backbone interact. energy: -1.428 local terms energy: -94.810461 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -237.415798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.415798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.415798 (E_RNA) where: Base-Base interactions energy: -152.955 where: short stacking energy: -70.862 Base-Backbone interact. energy: -1.103 local terms energy: -83.358404 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -9.909 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -13.536 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: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -129.335191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.335191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.335191 (E_RNA) where: Base-Base interactions energy: -63.270 where: short stacking energy: -51.586 Base-Backbone interact. energy: -0.135 local terms energy: -65.929932 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: 2.910 tors. eta vs tors. theta energy: -7.301 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -106.576647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.576647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.576647 (E_RNA) where: Base-Base interactions energy: -43.936 where: short stacking energy: -28.018 Base-Backbone interact. energy: 0.301 local terms energy: -62.941466 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: 0.629 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: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -132.173520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.173520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.173520 (E_RNA) where: Base-Base interactions energy: -64.979 where: short stacking energy: -40.525 Base-Backbone interact. energy: -0.113 local terms energy: -67.081220 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -6.880 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -315.891354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.891354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.891354 (E_RNA) where: Base-Base interactions energy: -209.701 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.450 local terms energy: -105.740754 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -28.448 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: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -303.694836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.694836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.694836 (E_RNA) where: Base-Base interactions energy: -189.267 where: short stacking energy: -92.867 Base-Backbone interact. energy: -0.443 local terms energy: -113.984957 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -27.467 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -295.572522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.572522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.572522 (E_RNA) where: Base-Base interactions energy: -189.522 where: short stacking energy: -92.920 Base-Backbone interact. energy: -0.004 local terms energy: -106.046708 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -26.612 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -293.529212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.529212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.529212 (E_RNA) where: Base-Base interactions energy: -197.893 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.027 local terms energy: -95.609116 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -251.036159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.036159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.036159 (E_RNA) where: Base-Base interactions energy: -154.543 where: short stacking energy: -86.687 Base-Backbone interact. energy: 1.277 local terms energy: -97.770340 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -14.835 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: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -238.564370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.564370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.564370 (E_RNA) where: Base-Base interactions energy: -156.067 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.259 local terms energy: -82.238219 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -14.910 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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -220.211279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.211279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.211279 (E_RNA) where: Base-Base interactions energy: -138.808 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.116 local terms energy: -81.286800 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -17.954 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -113.722925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.722925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.722925 (E_RNA) where: Base-Base interactions energy: -48.246 where: short stacking energy: -33.306 Base-Backbone interact. energy: -0.195 local terms energy: -65.281586 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: 2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -112.373498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.373498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.373498 (E_RNA) where: Base-Base interactions energy: -43.338 where: short stacking energy: -43.338 Base-Backbone interact. energy: -0.195 local terms energy: -68.840508 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -8.143 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -107.527658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.527658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.527658 (E_RNA) where: Base-Base interactions energy: -45.441 where: short stacking energy: -24.426 Base-Backbone interact. energy: -0.363 local terms energy: -61.723622 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -1.041 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -323.801982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.801982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.801982 (E_RNA) where: Base-Base interactions energy: -224.298 where: short stacking energy: -97.733 Base-Backbone interact. energy: 1.948 local terms energy: -101.452026 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -21.137 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -310.051111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.051111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.051111 (E_RNA) where: Base-Base interactions energy: -205.191 where: short stacking energy: -98.351 Base-Backbone interact. energy: -0.171 local terms energy: -104.688865 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -298.529626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.529626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.529626 (E_RNA) where: Base-Base interactions energy: -193.517 where: short stacking energy: -101.960 Base-Backbone interact. energy: -0.069 local terms energy: -104.943588 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -30.975 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -274.865860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.865860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.865860 (E_RNA) where: Base-Base interactions energy: -179.047 where: short stacking energy: -78.825 Base-Backbone interact. energy: -0.040 local terms energy: -95.778658 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -23.028 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -247.682445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.682445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.682445 (E_RNA) where: Base-Base interactions energy: -168.724 where: short stacking energy: -71.638 Base-Backbone interact. energy: -0.289 local terms energy: -78.669746 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -294.362754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.362754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.362754 (E_RNA) where: Base-Base interactions energy: -193.040 where: short stacking energy: -92.561 Base-Backbone interact. energy: -0.010 local terms energy: -101.312275 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -13.863 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -233.918513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.918513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.918513 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -74.314 Base-Backbone interact. energy: 1.708 local terms energy: -81.693519 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -17.897 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: 63 Temperature: 1.250000 Total energy: -123.468187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.468187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.468187 (E_RNA) where: Base-Base interactions energy: -47.867 where: short stacking energy: -47.867 Base-Backbone interact. energy: -0.271 local terms energy: -75.329848 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -7.139 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: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -114.627381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.627381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.627381 (E_RNA) where: Base-Base interactions energy: -44.672 where: short stacking energy: -25.145 Base-Backbone interact. energy: -0.816 local terms energy: -69.139524 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -0.911 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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -105.227543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.227543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.227543 (E_RNA) where: Base-Base interactions energy: -46.719 where: short stacking energy: -32.556 Base-Backbone interact. energy: -0.677 local terms energy: -57.831564 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -322.494386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.494386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.494386 (E_RNA) where: Base-Base interactions energy: -208.473 where: short stacking energy: -105.847 Base-Backbone interact. energy: -1.048 local terms energy: -112.972766 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -313.245144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.245144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.245144 (E_RNA) where: Base-Base interactions energy: -212.306 where: short stacking energy: -85.159 Base-Backbone interact. energy: -1.388 local terms energy: -99.550983 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -14.596 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: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -294.591776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.591776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.591776 (E_RNA) where: Base-Base interactions energy: -202.919 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.028 local terms energy: -91.644900 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -10.606 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -292.700459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.700459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.700459 (E_RNA) where: Base-Base interactions energy: -192.503 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.142 local terms energy: -100.054781 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -27.045 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: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -288.183930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.183930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.183930 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -88.761 Base-Backbone interact. energy: -0.285 local terms energy: -84.236891 where: bonds (distance) C4'-P energy: -8.718 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -240.929619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.929619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.929619 (E_RNA) where: Base-Base interactions energy: -150.386 where: short stacking energy: -70.840 Base-Backbone interact. energy: -1.329 local terms energy: -89.215059 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -21.002 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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -234.449583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.449583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.449583 (E_RNA) where: Base-Base interactions energy: -152.358 where: short stacking energy: -72.021 Base-Backbone interact. energy: -0.327 local terms energy: -81.765135 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -15.024 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -114.785182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.785182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.785182 (E_RNA) where: Base-Base interactions energy: -48.962 where: short stacking energy: -35.862 Base-Backbone interact. energy: -0.807 local terms energy: -65.015712 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -7.055 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -104.107627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.107627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.107627 (E_RNA) where: Base-Base interactions energy: -39.180 where: short stacking energy: -34.805 Base-Backbone interact. energy: 0.319 local terms energy: -65.246401 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -9.742 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -8.128 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -112.568449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.568449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.568449 (E_RNA) where: Base-Base interactions energy: -44.520 where: short stacking energy: -18.566 Base-Backbone interact. energy: -0.951 local terms energy: -67.098265 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -316.763649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.763649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.763649 (E_RNA) where: Base-Base interactions energy: -216.764 where: short stacking energy: -103.248 Base-Backbone interact. energy: -0.652 local terms energy: -99.347935 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -321.064523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.064523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.064523 (E_RNA) where: Base-Base interactions energy: -220.358 where: short stacking energy: -83.277 Base-Backbone interact. energy: -0.412 local terms energy: -100.294512 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -298.234445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.234445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.234445 (E_RNA) where: Base-Base interactions energy: -191.709 where: short stacking energy: -88.682 Base-Backbone interact. energy: -0.002 local terms energy: -106.522873 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -26.992 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -314.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.124050 (E_RNA) where: Base-Base interactions energy: -211.824 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.197 local terms energy: -102.103904 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -274.012527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.012527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.012527 (E_RNA) where: Base-Base interactions energy: -171.286 where: short stacking energy: -80.398 Base-Backbone interact. energy: -0.150 local terms energy: -102.576300 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -27.462 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: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -249.277903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.277903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.277903 (E_RNA) where: Base-Base interactions energy: -169.452 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.034 local terms energy: -79.791759 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -2.403 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -232.472391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.472391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.472391 (E_RNA) where: Base-Base interactions energy: -148.568 where: short stacking energy: -69.524 Base-Backbone interact. energy: -0.428 local terms energy: -83.476938 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -17.710 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: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -144.267004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.267004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.267004 (E_RNA) where: Base-Base interactions energy: -63.906 where: short stacking energy: -42.220 Base-Backbone interact. energy: -0.540 local terms energy: -79.821346 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -5.619 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -112.935182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.935182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.935182 (E_RNA) where: Base-Base interactions energy: -46.306 where: short stacking energy: -41.189 Base-Backbone interact. energy: 1.329 local terms energy: -67.957333 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -8.343 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -96.625105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.625105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.625105 (E_RNA) where: Base-Base interactions energy: -35.740 where: short stacking energy: -32.893 Base-Backbone interact. energy: -0.062 local terms energy: -60.823386 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -319.385595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.385595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.385595 (E_RNA) where: Base-Base interactions energy: -222.481 where: short stacking energy: -89.215 Base-Backbone interact. energy: -1.485 local terms energy: -95.419478 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -313.320790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.320790 (E_RNA) where: Base-Base interactions energy: -207.360 where: short stacking energy: -96.740 Base-Backbone interact. energy: -0.050 local terms energy: -105.910838 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -30.508 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: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -320.440274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.440274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.440274 (E_RNA) where: Base-Base interactions energy: -207.838 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.640 local terms energy: -111.962626 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -34.120 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: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -282.589975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.589975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.589975 (E_RNA) where: Base-Base interactions energy: -184.307 where: short stacking energy: -89.109 Base-Backbone interact. energy: -0.059 local terms energy: -98.223685 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -25.332 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -258.470358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.470358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.470358 (E_RNA) where: Base-Base interactions energy: -156.745 where: short stacking energy: -80.989 Base-Backbone interact. energy: -1.057 local terms energy: -100.667567 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -25.282 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -247.341036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.341036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.341036 (E_RNA) where: Base-Base interactions energy: -147.146 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.012 local terms energy: -100.182781 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -26.131 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: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -228.724103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.724103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.724103 (E_RNA) where: Base-Base interactions energy: -150.561 where: short stacking energy: -66.593 Base-Backbone interact. energy: -0.019 local terms energy: -78.145020 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -13.907 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: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -118.049165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.049165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.049165 (E_RNA) where: Base-Base interactions energy: -55.015 where: short stacking energy: -50.251 Base-Backbone interact. energy: 0.041 local terms energy: -63.074559 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -5.518 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -113.780321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.780321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.780321 (E_RNA) where: Base-Base interactions energy: -52.851 where: short stacking energy: -47.935 Base-Backbone interact. energy: 0.610 local terms energy: -61.540136 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -100.138617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.138617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.138617 (E_RNA) where: Base-Base interactions energy: -38.100 where: short stacking energy: -32.361 Base-Backbone interact. energy: -0.637 local terms energy: -61.401419 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -321.569258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.569258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.569258 (E_RNA) where: Base-Base interactions energy: -216.015 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.601 local terms energy: -104.952371 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -17.227 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -323.269402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.269402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.269402 (E_RNA) where: Base-Base interactions energy: -212.066 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.006 local terms energy: -111.196956 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -30.457 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: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -301.145608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.145608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.145608 (E_RNA) where: Base-Base interactions energy: -195.829 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.011 local terms energy: -105.304778 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -29.127 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: 67 Temperature: 1.050000 Total energy: -290.613617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.613617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.613617 (E_RNA) where: Base-Base interactions energy: -188.415 where: short stacking energy: -92.993 Base-Backbone interact. energy: -0.204 local terms energy: -101.995298 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -30.184 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: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -282.928486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.928486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.928486 (E_RNA) where: Base-Base interactions energy: -177.260 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.006 local terms energy: -105.662292 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -29.306 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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -242.841877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.841877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.841877 (E_RNA) where: Base-Base interactions energy: -159.430 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.388 local terms energy: -83.024136 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -22.395 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -233.931717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.931717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.931717 (E_RNA) where: Base-Base interactions energy: -146.731 where: short stacking energy: -77.454 Base-Backbone interact. energy: -1.272 local terms energy: -85.928192 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -114.409780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.409780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.409780 (E_RNA) where: Base-Base interactions energy: -56.853 where: short stacking energy: -44.706 Base-Backbone interact. energy: -0.157 local terms energy: -57.399558 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: 3.359 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: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -113.734990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.734990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.734990 (E_RNA) where: Base-Base interactions energy: -50.976 where: short stacking energy: -35.553 Base-Backbone interact. energy: 1.316 local terms energy: -64.075118 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: 0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -110.979596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.979596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.979596 (E_RNA) where: Base-Base interactions energy: -47.635 where: short stacking energy: -32.878 Base-Backbone interact. energy: -0.844 local terms energy: -62.500053 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: 0.428 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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -338.239820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.239820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.239820 (E_RNA) where: Base-Base interactions energy: -219.752 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.781 local terms energy: -117.706809 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -31.669 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -324.616238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.616238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.616238 (E_RNA) where: Base-Base interactions energy: -224.194 where: short stacking energy: -93.559 Base-Backbone interact. energy: -1.171 local terms energy: -99.250883 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -16.726 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: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -290.587789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.587789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.587789 (E_RNA) where: Base-Base interactions energy: -197.416 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.286 local terms energy: -92.885716 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -24.896 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -300.562045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.562045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.562045 (E_RNA) where: Base-Base interactions energy: -189.033 where: short stacking energy: -88.168 Base-Backbone interact. energy: 1.382 local terms energy: -112.911389 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -31.032 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -254.819499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.819499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.819499 (E_RNA) where: Base-Base interactions energy: -157.222 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.725 local terms energy: -96.872756 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -213.319934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.319934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.319934 (E_RNA) where: Base-Base interactions energy: -134.037 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.730 local terms energy: -78.553081 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -231.588267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.588267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.588267 (E_RNA) where: Base-Base interactions energy: -148.489 where: short stacking energy: -73.645 Base-Backbone interact. energy: -0.023 local terms energy: -83.076533 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -125.882926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.882926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.882926 (E_RNA) where: Base-Base interactions energy: -50.384 where: short stacking energy: -50.384 Base-Backbone interact. energy: -0.048 local terms energy: -75.451387 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -9.065 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -113.227450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.227450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.227450 (E_RNA) where: Base-Base interactions energy: -47.275 where: short stacking energy: -42.728 Base-Backbone interact. energy: -0.449 local terms energy: -65.503347 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -0.427 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -108.012422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.012422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.012422 (E_RNA) where: Base-Base interactions energy: -43.438 where: short stacking energy: -34.080 Base-Backbone interact. energy: 0.280 local terms energy: -64.853484 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -337.621547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.621547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.621547 (E_RNA) where: Base-Base interactions energy: -225.005 where: short stacking energy: -104.710 Base-Backbone interact. energy: -0.165 local terms energy: -112.451473 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -307.109874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.109874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.109874 (E_RNA) where: Base-Base interactions energy: -198.453 where: short stacking energy: -80.677 Base-Backbone interact. energy: -0.121 local terms energy: -108.535869 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -26.035 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -292.411377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.411377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.411377 (E_RNA) where: Base-Base interactions energy: -194.819 where: short stacking energy: -91.545 Base-Backbone interact. energy: 0.396 local terms energy: -97.988255 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -264.342949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.342949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.342949 (E_RNA) where: Base-Base interactions energy: -176.476 where: short stacking energy: -86.468 Base-Backbone interact. energy: -0.575 local terms energy: -87.291363 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -290.107785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.107785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.107785 (E_RNA) where: Base-Base interactions energy: -188.710 where: short stacking energy: -94.252 Base-Backbone interact. energy: -0.094 local terms energy: -101.303901 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -29.435 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -252.026209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.026209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.026209 (E_RNA) where: Base-Base interactions energy: -149.289 where: short stacking energy: -70.544 Base-Backbone interact. energy: -1.756 local terms energy: -100.981199 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -15.277 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -227.883460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.883460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.883460 (E_RNA) where: Base-Base interactions energy: -148.991 where: short stacking energy: -71.357 Base-Backbone interact. energy: -1.853 local terms energy: -77.038906 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -17.645 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -122.047852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.047852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.047852 (E_RNA) where: Base-Base interactions energy: -47.619 where: short stacking energy: -42.813 Base-Backbone interact. energy: -0.221 local terms energy: -74.207952 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -2.429 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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -108.209573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.209573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.209573 (E_RNA) where: Base-Base interactions energy: -36.089 where: short stacking energy: -33.555 Base-Backbone interact. energy: -0.339 local terms energy: -71.781375 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -0.841 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -115.153353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.153353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.153353 (E_RNA) where: Base-Base interactions energy: -40.538 where: short stacking energy: -40.538 Base-Backbone interact. energy: -0.688 local terms energy: -73.926796 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -305.631625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.631625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.631625 (E_RNA) where: Base-Base interactions energy: -202.951 where: short stacking energy: -81.752 Base-Backbone interact. energy: -2.066 local terms energy: -100.615040 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -16.800 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -330.054882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.054882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.054882 (E_RNA) where: Base-Base interactions energy: -216.584 where: short stacking energy: -84.108 Base-Backbone interact. energy: -0.045 local terms energy: -113.426762 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -30.491 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: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -300.473736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.473736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.473736 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -93.680 Base-Backbone interact. energy: -0.030 local terms energy: -94.754275 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -15.445 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -273.974824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.974824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.974824 (E_RNA) where: Base-Base interactions energy: -169.792 where: short stacking energy: -81.659 Base-Backbone interact. energy: -0.193 local terms energy: -103.989419 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -17.662 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: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -259.311644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.311644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.311644 (E_RNA) where: Base-Base interactions energy: -164.227 where: short stacking energy: -77.830 Base-Backbone interact. energy: 0.047 local terms energy: -95.131150 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -14.167 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -277.614784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.614784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.614784 (E_RNA) where: Base-Base interactions energy: -178.258 where: short stacking energy: -82.897 Base-Backbone interact. energy: 0.499 local terms energy: -99.855344 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -235.628297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.628297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.628297 (E_RNA) where: Base-Base interactions energy: -158.157 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.238 local terms energy: -77.233319 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -21.732 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -115.872922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.872922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.872922 (E_RNA) where: Base-Base interactions energy: -46.260 where: short stacking energy: -46.260 Base-Backbone interact. energy: -0.141 local terms energy: -69.472288 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -2.749 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -112.560576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.560576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.560576 (E_RNA) where: Base-Base interactions energy: -36.956 where: short stacking energy: -36.956 Base-Backbone interact. energy: -0.147 local terms energy: -75.456960 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -9.885 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -106.548178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.548178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.548178 (E_RNA) where: Base-Base interactions energy: -44.426 where: short stacking energy: -33.604 Base-Backbone interact. energy: 2.990 local terms energy: -65.112139 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -7.142 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -4.729 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -305.520386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.520386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.520386 (E_RNA) where: Base-Base interactions energy: -202.674 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.080 local terms energy: -102.766537 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -16.827 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -332.915589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.915589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.915589 (E_RNA) where: Base-Base interactions energy: -217.836 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.761 local terms energy: -114.318596 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -34.147 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: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -300.066349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.066349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.066349 (E_RNA) where: Base-Base interactions energy: -194.733 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.175 local terms energy: -105.158348 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -265.325006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.325006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.325006 (E_RNA) where: Base-Base interactions energy: -170.986 where: short stacking energy: -86.487 Base-Backbone interact. energy: -0.120 local terms energy: -94.219136 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -17.284 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -235.634466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.634466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.634466 (E_RNA) where: Base-Base interactions energy: -152.433 where: short stacking energy: -74.081 Base-Backbone interact. energy: -0.366 local terms energy: -82.835262 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -250.722703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.722703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.722703 (E_RNA) where: Base-Base interactions energy: -168.261 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.280 local terms energy: -82.181916 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -252.288676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.288676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.288676 (E_RNA) where: Base-Base interactions energy: -161.308 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.908 local terms energy: -90.072407 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -114.063187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.063187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.063187 (E_RNA) where: Base-Base interactions energy: -44.549 where: short stacking energy: -43.722 Base-Backbone interact. energy: -0.188 local terms energy: -69.326439 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -3.211 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: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -114.800167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.800167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.800167 (E_RNA) where: Base-Base interactions energy: -47.985 where: short stacking energy: -47.789 Base-Backbone interact. energy: -0.299 local terms energy: -66.516769 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -120.203186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.203186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.203186 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.685 local terms energy: -85.048293 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -327.763330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.763330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.763330 (E_RNA) where: Base-Base interactions energy: -220.726 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.570 local terms energy: -106.467829 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -295.945662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.945662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.945662 (E_RNA) where: Base-Base interactions energy: -205.238 where: short stacking energy: -87.084 Base-Backbone interact. energy: -0.449 local terms energy: -90.258808 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -20.935 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: 72 Temperature: 1.000000 Total energy: -288.814948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.814948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.814948 (E_RNA) where: Base-Base interactions energy: -194.922 where: short stacking energy: -78.280 Base-Backbone interact. energy: -0.086 local terms energy: -93.807328 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -17.334 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -254.326571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.326571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.326571 (E_RNA) where: Base-Base interactions energy: -151.458 where: short stacking energy: -63.154 Base-Backbone interact. energy: -0.386 local terms energy: -102.482757 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -245.983143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.983143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.983143 (E_RNA) where: Base-Base interactions energy: -148.556 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.097 local terms energy: -97.330523 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -22.487 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: 72 Temperature: 1.150000 Total energy: -234.005255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.005255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.005255 (E_RNA) where: Base-Base interactions energy: -146.656 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.830 local terms energy: -86.519407 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -234.209042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.209042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.209042 (E_RNA) where: Base-Base interactions energy: -148.018 where: short stacking energy: -66.077 Base-Backbone interact. energy: -0.328 local terms energy: -85.862589 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -139.675654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.675654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.675654 (E_RNA) where: Base-Base interactions energy: -79.952 where: short stacking energy: -39.700 Base-Backbone interact. energy: 0.441 local terms energy: -60.163962 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -2.379 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -104.438954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.438954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.438954 (E_RNA) where: Base-Base interactions energy: -41.740 where: short stacking energy: -34.961 Base-Backbone interact. energy: -0.850 local terms energy: -61.849510 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: 0.526 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: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -108.596822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.596822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.596822 (E_RNA) where: Base-Base interactions energy: -40.161 where: short stacking energy: -37.594 Base-Backbone interact. energy: -1.724 local terms energy: -66.712024 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -3.346 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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -325.984366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.984366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.984366 (E_RNA) where: Base-Base interactions energy: -214.360 where: short stacking energy: -103.038 Base-Backbone interact. energy: -0.617 local terms energy: -111.007586 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -29.713 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -305.371199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.371199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.371199 (E_RNA) where: Base-Base interactions energy: -200.355 where: short stacking energy: -101.483 Base-Backbone interact. energy: -0.930 local terms energy: -104.085954 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -28.785 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -289.995338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.995338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.995338 (E_RNA) where: Base-Base interactions energy: -202.827 where: short stacking energy: -76.321 Base-Backbone interact. energy: -0.695 local terms energy: -86.473281 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -17.734 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -266.235517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.235517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.235517 (E_RNA) where: Base-Base interactions energy: -170.244 where: short stacking energy: -81.271 Base-Backbone interact. energy: -0.186 local terms energy: -95.805964 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -244.774325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.774325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.774325 (E_RNA) where: Base-Base interactions energy: -146.435 where: short stacking energy: -75.125 Base-Backbone interact. energy: -0.392 local terms energy: -97.948122 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -12.545 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -239.663744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.663744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.663744 (E_RNA) where: Base-Base interactions energy: -152.967 where: short stacking energy: -65.336 Base-Backbone interact. energy: -0.198 local terms energy: -86.498839 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -9.777 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -221.272816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.272816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.272816 (E_RNA) where: Base-Base interactions energy: -134.038 where: short stacking energy: -70.890 Base-Backbone interact. energy: 0.234 local terms energy: -87.469694 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -16.435 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: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -131.675191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.675191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.675191 (E_RNA) where: Base-Base interactions energy: -65.910 where: short stacking energy: -33.274 Base-Backbone interact. energy: -0.213 local terms energy: -65.551483 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -142.081525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.081525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.081525 (E_RNA) where: Base-Base interactions energy: -88.456 where: short stacking energy: -41.759 Base-Backbone interact. energy: -0.171 local terms energy: -53.454038 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -101.241418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.241418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.241418 (E_RNA) where: Base-Base interactions energy: -37.676 where: short stacking energy: -35.251 Base-Backbone interact. energy: 1.770 local terms energy: -65.335822 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: 0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -337.469786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.469786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.469786 (E_RNA) where: Base-Base interactions energy: -222.163 where: short stacking energy: -105.279 Base-Backbone interact. energy: -0.347 local terms energy: -114.960048 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -30.097 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -302.580756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.580756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.580756 (E_RNA) where: Base-Base interactions energy: -193.736 where: short stacking energy: -87.907 Base-Backbone interact. energy: -0.066 local terms energy: -108.778888 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -17.635 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -299.931425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.931425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.931425 (E_RNA) where: Base-Base interactions energy: -203.885 where: short stacking energy: -83.104 Base-Backbone interact. energy: -0.453 local terms energy: -95.592732 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -261.315447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.315447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.315447 (E_RNA) where: Base-Base interactions energy: -166.902 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.700 local terms energy: -93.713433 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -25.967 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: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -249.564108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.564108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.564108 (E_RNA) where: Base-Base interactions energy: -161.554 where: short stacking energy: -68.677 Base-Backbone interact. energy: -0.136 local terms energy: -87.874327 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -16.666 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -252.700014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.700014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.700014 (E_RNA) where: Base-Base interactions energy: -160.977 where: short stacking energy: -76.087 Base-Backbone interact. energy: -0.077 local terms energy: -91.645339 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -219.357365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.357365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.357365 (E_RNA) where: Base-Base interactions energy: -139.429 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.702 local terms energy: -79.226044 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -111.240520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.240520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.240520 (E_RNA) where: Base-Base interactions energy: -39.397 where: short stacking energy: -38.978 Base-Backbone interact. energy: -0.164 local terms energy: -71.679558 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -124.303601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.303601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.303601 (E_RNA) where: Base-Base interactions energy: -60.115 where: short stacking energy: -52.698 Base-Backbone interact. energy: 0.102 local terms energy: -64.290504 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -7.280 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -100.234934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.234934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.234934 (E_RNA) where: Base-Base interactions energy: -34.588 where: short stacking energy: -33.614 Base-Backbone interact. energy: 0.845 local terms energy: -66.492401 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -6.762 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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -338.043567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.043567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.043567 (E_RNA) where: Base-Base interactions energy: -219.394 where: short stacking energy: -103.518 Base-Backbone interact. energy: -0.591 local terms energy: -118.058312 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -33.806 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -298.395544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.395544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.395544 (E_RNA) where: Base-Base interactions energy: -200.869 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.834 local terms energy: -96.692212 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -291.049533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.049533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.049533 (E_RNA) where: Base-Base interactions energy: -186.087 where: short stacking energy: -90.934 Base-Backbone interact. energy: -0.130 local terms energy: -104.833079 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -27.508 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: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -247.585853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.585853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.585853 (E_RNA) where: Base-Base interactions energy: -160.064 where: short stacking energy: -62.981 Base-Backbone interact. energy: 1.740 local terms energy: -89.261711 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -13.201 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -260.705314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.705314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.705314 (E_RNA) where: Base-Base interactions energy: -157.523 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.370 local terms energy: -102.812110 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -24.311 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -241.655899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.655899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.655899 (E_RNA) where: Base-Base interactions energy: -155.723 where: short stacking energy: -73.541 Base-Backbone interact. energy: 0.203 local terms energy: -86.136632 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -18.296 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -232.591399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.591399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.591399 (E_RNA) where: Base-Base interactions energy: -140.609 where: short stacking energy: -62.889 Base-Backbone interact. energy: 0.791 local terms energy: -92.773343 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -15.774 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: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -123.570699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.570699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.570699 (E_RNA) where: Base-Base interactions energy: -46.974 where: short stacking energy: -35.213 Base-Backbone interact. energy: -0.170 local terms energy: -76.427267 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -5.132 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -117.861237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.861237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.861237 (E_RNA) where: Base-Base interactions energy: -52.880 where: short stacking energy: -37.418 Base-Backbone interact. energy: -0.299 local terms energy: -64.682265 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -103.441495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.441495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.441495 (E_RNA) where: Base-Base interactions energy: -27.324 where: short stacking energy: -27.324 Base-Backbone interact. energy: 0.161 local terms energy: -76.278690 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -5.294 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: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -331.312892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.312892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.312892 (E_RNA) where: Base-Base interactions energy: -222.316 where: short stacking energy: -92.412 Base-Backbone interact. energy: 0.110 local terms energy: -109.107057 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -28.004 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: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -296.866630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.866630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.866630 (E_RNA) where: Base-Base interactions energy: -190.999 where: short stacking energy: -71.538 Base-Backbone interact. energy: -0.471 local terms energy: -105.397083 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -15.923 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -257.858834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.858834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.858834 (E_RNA) where: Base-Base interactions energy: -169.042 where: short stacking energy: -75.079 Base-Backbone interact. energy: -0.335 local terms energy: -88.481857 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -11.601 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -291.439708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.439708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.439708 (E_RNA) where: Base-Base interactions energy: -194.443 where: short stacking energy: -82.488 Base-Backbone interact. energy: -0.025 local terms energy: -96.971850 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -9.777 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -248.315914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.315914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.315914 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.105 local terms energy: -87.756589 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -18.846 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -260.700529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.700529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.700529 (E_RNA) where: Base-Base interactions energy: -172.201 where: short stacking energy: -85.620 Base-Backbone interact. energy: -0.422 local terms energy: -88.078405 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -222.701709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.701709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.701709 (E_RNA) where: Base-Base interactions energy: -138.299 where: short stacking energy: -61.860 Base-Backbone interact. energy: 1.163 local terms energy: -85.566079 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -6.343 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -125.325951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.325951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.325951 (E_RNA) where: Base-Base interactions energy: -54.587 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.977 local terms energy: -69.762058 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -3.965 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -113.079272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.079272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.079272 (E_RNA) where: Base-Base interactions energy: -42.994 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.020 local terms energy: -70.065875 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -102.563292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.563292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.563292 (E_RNA) where: Base-Base interactions energy: -32.043 where: short stacking energy: -32.043 Base-Backbone interact. energy: 0.120 local terms energy: -70.640856 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -9.880 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -336.083008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.083008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.083008 (E_RNA) where: Base-Base interactions energy: -222.482 where: short stacking energy: -104.275 Base-Backbone interact. energy: -0.326 local terms energy: -113.275123 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -28.556 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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -271.543142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.543142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.543142 (E_RNA) where: Base-Base interactions energy: -176.576 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.870 local terms energy: -94.097326 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -20.611 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: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -293.706790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.706790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.706790 (E_RNA) where: Base-Base interactions energy: -197.103 where: short stacking energy: -77.857 Base-Backbone interact. energy: -0.621 local terms energy: -95.982957 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -11.021 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -293.033638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.033638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.033638 (E_RNA) where: Base-Base interactions energy: -185.880 where: short stacking energy: -87.066 Base-Backbone interact. energy: 1.095 local terms energy: -108.248466 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -264.678007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.678007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.678007 (E_RNA) where: Base-Base interactions energy: -173.160 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.018 local terms energy: -91.500268 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -23.452 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -269.726751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.726751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.726751 (E_RNA) where: Base-Base interactions energy: -173.242 where: short stacking energy: -75.595 Base-Backbone interact. energy: -0.018 local terms energy: -96.466441 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -25.503 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -214.578927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.578927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.578927 (E_RNA) where: Base-Base interactions energy: -130.419 where: short stacking energy: -62.257 Base-Backbone interact. energy: -0.135 local terms energy: -84.025063 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -12.927 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -109.146117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.146117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.146117 (E_RNA) where: Base-Base interactions energy: -51.384 where: short stacking energy: -37.065 Base-Backbone interact. energy: -1.724 local terms energy: -56.038015 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -2.496 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -107.885445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.885445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.885445 (E_RNA) where: Base-Base interactions energy: -31.672 where: short stacking energy: -31.672 Base-Backbone interact. energy: -0.078 local terms energy: -76.135408 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -7.280 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: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -92.906392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.906392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.906392 (E_RNA) where: Base-Base interactions energy: -45.292 where: short stacking energy: -37.207 Base-Backbone interact. energy: 7.276 local terms energy: -54.890167 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -2.400 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -341.632438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.632438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.632438 (E_RNA) where: Base-Base interactions energy: -232.459 where: short stacking energy: -98.869 Base-Backbone interact. energy: -0.284 local terms energy: -108.889623 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -28.083 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: 78 Temperature: 0.950000 Total energy: -286.337758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.337758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.337758 (E_RNA) where: Base-Base interactions energy: -186.763 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.703 local terms energy: -98.871540 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -301.709709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.709709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.709709 (E_RNA) where: Base-Base interactions energy: -200.098 where: short stacking energy: -106.362 Base-Backbone interact. energy: 0.246 local terms energy: -101.858495 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -30.040 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -284.820180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.820180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.820180 (E_RNA) where: Base-Base interactions energy: -187.081 where: short stacking energy: -78.591 Base-Backbone interact. energy: -1.988 local terms energy: -95.750829 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -278.814247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.814247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.814247 (E_RNA) where: Base-Base interactions energy: -186.962 where: short stacking energy: -87.808 Base-Backbone interact. energy: -0.883 local terms energy: -90.969638 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -27.280 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: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -274.801810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.801810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.801810 (E_RNA) where: Base-Base interactions energy: -184.163 where: short stacking energy: -79.432 Base-Backbone interact. energy: -0.268 local terms energy: -90.371053 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -17.981 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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -231.556298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.556298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.556298 (E_RNA) where: Base-Base interactions energy: -141.872 where: short stacking energy: -64.853 Base-Backbone interact. energy: -0.220 local terms energy: -89.464341 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -115.777629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.777629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.777629 (E_RNA) where: Base-Base interactions energy: -41.049 where: short stacking energy: -41.049 Base-Backbone interact. energy: -0.125 local terms energy: -74.603673 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -10.690 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: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -118.463536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.463536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.463536 (E_RNA) where: Base-Base interactions energy: -44.988 where: short stacking energy: -41.170 Base-Backbone interact. energy: -0.469 local terms energy: -73.006493 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -8.536 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -106.416998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.416998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.416998 (E_RNA) where: Base-Base interactions energy: -32.946 where: short stacking energy: -30.684 Base-Backbone interact. energy: -0.015 local terms energy: -73.455604 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -0.084 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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -328.400105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.400105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.400105 (E_RNA) where: Base-Base interactions energy: -217.118 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.081 local terms energy: -111.200485 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -30.798 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -301.455136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.455136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.455136 (E_RNA) where: Base-Base interactions energy: -195.822 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.548 local terms energy: -105.085304 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -285.348458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.348458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.348458 (E_RNA) where: Base-Base interactions energy: -180.544 where: short stacking energy: -87.112 Base-Backbone interact. energy: -1.249 local terms energy: -103.555224 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -27.431 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -281.046488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.046488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.046488 (E_RNA) where: Base-Base interactions energy: -173.755 where: short stacking energy: -90.856 Base-Backbone interact. energy: -0.019 local terms energy: -107.272420 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -266.659390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.659390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.659390 (E_RNA) where: Base-Base interactions energy: -182.660 where: short stacking energy: -78.541 Base-Backbone interact. energy: -0.265 local terms energy: -83.734838 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -15.711 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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -218.657137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.657137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.657137 (E_RNA) where: Base-Base interactions energy: -133.110 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.144 local terms energy: -85.403127 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -15.800 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -255.134971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.134971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.134971 (E_RNA) where: Base-Base interactions energy: -166.772 where: short stacking energy: -64.888 Base-Backbone interact. energy: 0.253 local terms energy: -88.615761 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -16.176 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -114.825640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.825640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.825640 (E_RNA) where: Base-Base interactions energy: -53.607 where: short stacking energy: -35.676 Base-Backbone interact. energy: -0.615 local terms energy: -60.602898 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -103.249350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.249350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.249350 (E_RNA) where: Base-Base interactions energy: -39.334 where: short stacking energy: -28.922 Base-Backbone interact. energy: -0.391 local terms energy: -63.524719 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: 5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -114.353872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.353872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.353872 (E_RNA) where: Base-Base interactions energy: -43.631 where: short stacking energy: -41.469 Base-Backbone interact. energy: -0.014 local terms energy: -70.709147 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -1.714 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -303.822516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.822516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.822516 (E_RNA) where: Base-Base interactions energy: -200.133 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.025 local terms energy: -103.664806 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -325.693322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.693322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.693322 (E_RNA) where: Base-Base interactions energy: -216.893 where: short stacking energy: -95.389 Base-Backbone interact. energy: -0.067 local terms energy: -108.733282 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -31.464 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -300.184828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.184828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.184828 (E_RNA) where: Base-Base interactions energy: -196.857 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.311 local terms energy: -103.016968 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -25.563 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -256.144006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.144006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.144006 (E_RNA) where: Base-Base interactions energy: -163.702 where: short stacking energy: -81.712 Base-Backbone interact. energy: -0.064 local terms energy: -92.377604 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -15.952 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -257.611882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.611882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.611882 (E_RNA) where: Base-Base interactions energy: -156.569 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.464 local terms energy: -100.578830 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -14.509 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: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -231.779770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.779770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.779770 (E_RNA) where: Base-Base interactions energy: -146.283 where: short stacking energy: -85.042 Base-Backbone interact. energy: -0.608 local terms energy: -84.888676 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -271.989935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.989935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.989935 (E_RNA) where: Base-Base interactions energy: -182.955 where: short stacking energy: -88.686 Base-Backbone interact. energy: -0.409 local terms energy: -88.626415 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -20.105 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: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -124.667220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.667220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.667220 (E_RNA) where: Base-Base interactions energy: -57.122 where: short stacking energy: -36.952 Base-Backbone interact. energy: -0.355 local terms energy: -67.190492 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -8.669 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -105.205989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.205989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.205989 (E_RNA) where: Base-Base interactions energy: -39.441 where: short stacking energy: -31.283 Base-Backbone interact. energy: -0.408 local terms energy: -65.356472 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -3.627 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: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -104.903650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.903650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.903650 (E_RNA) where: Base-Base interactions energy: -34.773 where: short stacking energy: -30.859 Base-Backbone interact. energy: -0.159 local terms energy: -69.971457 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -13.243 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: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -297.626718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.626718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.626718 (E_RNA) where: Base-Base interactions energy: -196.428 where: short stacking energy: -94.544 Base-Backbone interact. energy: -0.118 local terms energy: -101.080028 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -321.847190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.847190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.847190 (E_RNA) where: Base-Base interactions energy: -214.115 where: short stacking energy: -92.539 Base-Backbone interact. energy: -0.034 local terms energy: -107.697668 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -28.935 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -305.972626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.972626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.972626 (E_RNA) where: Base-Base interactions energy: -207.553 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.334 local terms energy: -98.085610 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -24.647 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -263.541577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.541577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.541577 (E_RNA) where: Base-Base interactions energy: -171.398 where: short stacking energy: -78.343 Base-Backbone interact. energy: 0.715 local terms energy: -92.858536 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -16.174 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: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -276.354128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.354128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.354128 (E_RNA) where: Base-Base interactions energy: -167.447 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.377 local terms energy: -108.531052 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -27.906 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: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -256.633457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.633457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.633457 (E_RNA) where: Base-Base interactions energy: -153.030 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.141 local terms energy: -103.462577 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -26.699 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: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -225.073269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.073269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.073269 (E_RNA) where: Base-Base interactions energy: -144.718 where: short stacking energy: -70.722 Base-Backbone interact. energy: -0.364 local terms energy: -79.990761 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -15.212 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: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -115.911464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.911464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.911464 (E_RNA) where: Base-Base interactions energy: -50.100 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.718 local terms energy: -65.094089 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.658 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -107.228338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.228338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.228338 (E_RNA) where: Base-Base interactions energy: -48.717 where: short stacking energy: -27.847 Base-Backbone interact. energy: -0.286 local terms energy: -58.225157 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: 1.441 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: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -105.417904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.417904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.417904 (E_RNA) where: Base-Base interactions energy: -41.135 where: short stacking energy: -36.427 Base-Backbone interact. energy: 2.397 local terms energy: -66.679600 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -4.764 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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -322.589216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.589216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.589216 (E_RNA) where: Base-Base interactions energy: -217.162 where: short stacking energy: -101.376 Base-Backbone interact. energy: -0.290 local terms energy: -105.136517 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -28.962 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -297.227751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.227751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.227751 (E_RNA) where: Base-Base interactions energy: -188.979 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.494 local terms energy: -107.754641 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -20.084 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: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -302.295082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.295082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.295082 (E_RNA) where: Base-Base interactions energy: -202.886 where: short stacking energy: -84.705 Base-Backbone interact. energy: -1.594 local terms energy: -97.815558 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -300.503558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.503558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.503558 (E_RNA) where: Base-Base interactions energy: -189.742 where: short stacking energy: -86.811 Base-Backbone interact. energy: -0.057 local terms energy: -110.705288 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -26.791 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -271.067927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.067927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.067927 (E_RNA) where: Base-Base interactions energy: -175.756 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.990 local terms energy: -94.322165 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -27.526 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -244.582960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.582960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.582960 (E_RNA) where: Base-Base interactions energy: -155.205 where: short stacking energy: -77.703 Base-Backbone interact. energy: -0.434 local terms energy: -88.943176 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -12.219 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -238.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.456234 (E_RNA) where: Base-Base interactions energy: -144.068 where: short stacking energy: -68.443 Base-Backbone interact. energy: -0.016 local terms energy: -94.372531 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -113.826036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.826036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.826036 (E_RNA) where: Base-Base interactions energy: -40.918 where: short stacking energy: -39.902 Base-Backbone interact. energy: -1.061 local terms energy: -71.846798 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -8.633 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -106.381372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.381372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.381372 (E_RNA) where: Base-Base interactions energy: -37.814 where: short stacking energy: -37.502 Base-Backbone interact. energy: -0.123 local terms energy: -68.444689 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -5.164 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -100.084360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.084360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.084360 (E_RNA) where: Base-Base interactions energy: -40.718 where: short stacking energy: -40.745 Base-Backbone interact. energy: 0.748 local terms energy: -60.114914 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -327.996360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.996360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.996360 (E_RNA) where: Base-Base interactions energy: -210.890 where: short stacking energy: -86.002 Base-Backbone interact. energy: -0.001 local terms energy: -117.104960 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -33.154 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -302.979269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.979269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.979269 (E_RNA) where: Base-Base interactions energy: -201.042 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.707 local terms energy: -101.230255 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -17.091 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -296.786030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.786030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.786030 (E_RNA) where: Base-Base interactions energy: -194.292 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.521 local terms energy: -101.972959 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -305.440567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.440567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.440567 (E_RNA) where: Base-Base interactions energy: -203.522 where: short stacking energy: -89.559 Base-Backbone interact. energy: -0.863 local terms energy: -101.056321 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -17.524 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -296.075540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.075540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.075540 (E_RNA) where: Base-Base interactions energy: -190.621 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.049 local terms energy: -105.405332 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -24.182 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -239.372293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.372293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.372293 (E_RNA) where: Base-Base interactions energy: -150.468 where: short stacking energy: -73.644 Base-Backbone interact. energy: -0.935 local terms energy: -87.969452 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -14.534 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -229.019358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.019358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.019358 (E_RNA) where: Base-Base interactions energy: -146.167 where: short stacking energy: -66.706 Base-Backbone interact. energy: 0.637 local terms energy: -83.488961 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -135.136306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.136306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.136306 (E_RNA) where: Base-Base interactions energy: -67.941 where: short stacking energy: -58.897 Base-Backbone interact. energy: -0.101 local terms energy: -67.094562 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -107.674707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.674707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.674707 (E_RNA) where: Base-Base interactions energy: -45.825 where: short stacking energy: -43.085 Base-Backbone interact. energy: -0.060 local terms energy: -61.789831 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -12.225 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -113.120159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.120159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.120159 (E_RNA) where: Base-Base interactions energy: -37.364 where: short stacking energy: -36.076 Base-Backbone interact. energy: -0.140 local terms energy: -75.616127 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -334.625032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.625032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.625032 (E_RNA) where: Base-Base interactions energy: -221.582 where: short stacking energy: -103.510 Base-Backbone interact. energy: -1.943 local terms energy: -111.099851 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -31.250 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -304.887564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.887564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.887564 (E_RNA) where: Base-Base interactions energy: -201.963 where: short stacking energy: -95.255 Base-Backbone interact. energy: -1.515 local terms energy: -101.409823 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -23.264 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -310.310723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.310723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.310723 (E_RNA) where: Base-Base interactions energy: -198.621 where: short stacking energy: -102.408 Base-Backbone interact. energy: -0.065 local terms energy: -111.625093 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -32.082 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -282.139585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.139585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.139585 (E_RNA) where: Base-Base interactions energy: -183.640 where: short stacking energy: -90.535 Base-Backbone interact. energy: -0.020 local terms energy: -98.479889 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -266.172597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.172597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.172597 (E_RNA) where: Base-Base interactions energy: -181.206 where: short stacking energy: -85.553 Base-Backbone interact. energy: 2.261 local terms energy: -87.228495 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -5.887 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -241.859216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.859216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.859216 (E_RNA) where: Base-Base interactions energy: -147.688 where: short stacking energy: -68.800 Base-Backbone interact. energy: -1.218 local terms energy: -92.953243 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -23.600 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -241.295344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.295344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.295344 (E_RNA) where: Base-Base interactions energy: -157.464 where: short stacking energy: -76.013 Base-Backbone interact. energy: -1.398 local terms energy: -82.432893 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -15.861 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: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -124.491289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.491289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.491289 (E_RNA) where: Base-Base interactions energy: -55.055 where: short stacking energy: -51.294 Base-Backbone interact. energy: -0.005 local terms energy: -69.431393 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -7.091 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: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -107.230671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.230671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.230671 (E_RNA) where: Base-Base interactions energy: -37.100 where: short stacking energy: -33.669 Base-Backbone interact. energy: 4.315 local terms energy: -74.445065 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: 2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -99.790122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.790122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.790122 (E_RNA) where: Base-Base interactions energy: -35.489 where: short stacking energy: -25.928 Base-Backbone interact. energy: -0.991 local terms energy: -63.310458 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: 0.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -331.738729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.738729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.738729 (E_RNA) where: Base-Base interactions energy: -216.905 where: short stacking energy: -107.922 Base-Backbone interact. energy: 0.225 local terms energy: -115.059037 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -33.218 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -313.062842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.062842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.062842 (E_RNA) where: Base-Base interactions energy: -201.532 where: short stacking energy: -98.735 Base-Backbone interact. energy: -0.390 local terms energy: -111.140983 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -298.821573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.821573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.821573 (E_RNA) where: Base-Base interactions energy: -207.335 where: short stacking energy: -82.133 Base-Backbone interact. energy: -1.114 local terms energy: -90.372449 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -18.232 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: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -288.806442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.806442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.806442 (E_RNA) where: Base-Base interactions energy: -194.057 where: short stacking energy: -91.102 Base-Backbone interact. energy: -0.088 local terms energy: -94.661616 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -279.371465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.371465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.371465 (E_RNA) where: Base-Base interactions energy: -181.624 where: short stacking energy: -84.237 Base-Backbone interact. energy: -0.281 local terms energy: -97.467125 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -30.050 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -248.100567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.100567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.100567 (E_RNA) where: Base-Base interactions energy: -153.491 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.441 local terms energy: -94.168211 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -21.129 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -241.009344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.009344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.009344 (E_RNA) where: Base-Base interactions energy: -153.394 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.216 local terms energy: -87.398884 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -18.793 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -122.697157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.697157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.697157 (E_RNA) where: Base-Base interactions energy: -51.622 where: short stacking energy: -51.408 Base-Backbone interact. energy: -0.208 local terms energy: -70.866307 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -105.303033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.303033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.303033 (E_RNA) where: Base-Base interactions energy: -40.260 where: short stacking energy: -39.820 Base-Backbone interact. energy: -0.178 local terms energy: -64.864578 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -5.503 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -143.706366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.706366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.706366 (E_RNA) where: Base-Base interactions energy: -77.869 where: short stacking energy: -46.131 Base-Backbone interact. energy: 0.538 local terms energy: -66.375602 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -335.658557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.658557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.658557 (E_RNA) where: Base-Base interactions energy: -219.553 where: short stacking energy: -99.973 Base-Backbone interact. energy: -0.324 local terms energy: -115.781143 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -29.667 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: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -320.730620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.730620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.730620 (E_RNA) where: Base-Base interactions energy: -209.241 where: short stacking energy: -89.576 Base-Backbone interact. energy: -0.888 local terms energy: -110.602363 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -29.906 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -308.229314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.229314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.229314 (E_RNA) where: Base-Base interactions energy: -193.838 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.092 local terms energy: -114.299442 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -31.327 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: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -275.108294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.108294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.108294 (E_RNA) where: Base-Base interactions energy: -181.094 where: short stacking energy: -75.971 Base-Backbone interact. energy: -1.067 local terms energy: -92.947233 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -13.138 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -274.265150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.265150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.265150 (E_RNA) where: Base-Base interactions energy: -175.685 where: short stacking energy: -74.757 Base-Backbone interact. energy: -0.011 local terms energy: -98.569012 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -16.518 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -243.157137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.157137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.157137 (E_RNA) where: Base-Base interactions energy: -155.793 where: short stacking energy: -72.520 Base-Backbone interact. energy: -0.114 local terms energy: -87.250191 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -18.861 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -230.131068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.131068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.131068 (E_RNA) where: Base-Base interactions energy: -145.268 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.429 local terms energy: -84.433434 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -16.150 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -126.051591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.051591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.051591 (E_RNA) where: Base-Base interactions energy: -49.544 where: short stacking energy: -38.992 Base-Backbone interact. energy: -0.389 local terms energy: -76.118751 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -144.955979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.955979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.955979 (E_RNA) where: Base-Base interactions energy: -91.027 where: short stacking energy: -50.268 Base-Backbone interact. energy: -0.161 local terms energy: -53.767987 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -2.788 tors. eta vs tors. theta energy: -11.781 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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -102.317886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.317886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.317886 (E_RNA) where: Base-Base interactions energy: -37.001 where: short stacking energy: -37.001 Base-Backbone interact. energy: -0.127 local terms energy: -65.189876 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -339.416490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.416490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.416490 (E_RNA) where: Base-Base interactions energy: -222.115 where: short stacking energy: -105.936 Base-Backbone interact. energy: -1.065 local terms energy: -116.236871 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -33.771 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -309.914402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.914402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.914402 (E_RNA) where: Base-Base interactions energy: -204.566 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.106 local terms energy: -105.242738 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -30.922 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: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -301.110614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.110614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.110614 (E_RNA) where: Base-Base interactions energy: -193.417 where: short stacking energy: -96.656 Base-Backbone interact. energy: -0.104 local terms energy: -107.589184 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -275.333069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.333069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.333069 (E_RNA) where: Base-Base interactions energy: -177.798 where: short stacking energy: -92.615 Base-Backbone interact. energy: -0.061 local terms energy: -97.473807 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -261.791860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.791860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.791860 (E_RNA) where: Base-Base interactions energy: -170.786 where: short stacking energy: -85.176 Base-Backbone interact. energy: -0.456 local terms energy: -90.549546 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -236.047578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.047578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.047578 (E_RNA) where: Base-Base interactions energy: -147.462 where: short stacking energy: -61.504 Base-Backbone interact. energy: -0.484 local terms energy: -88.101478 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -12.791 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -227.261165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.261165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.261165 (E_RNA) where: Base-Base interactions energy: -146.671 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.395 local terms energy: -80.195801 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -20.765 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -124.214317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.214317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.214317 (E_RNA) where: Base-Base interactions energy: -68.626 where: short stacking energy: -42.610 Base-Backbone interact. energy: 1.871 local terms energy: -57.459327 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -10.547 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -114.383404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.383404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.383404 (E_RNA) where: Base-Base interactions energy: -41.965 where: short stacking energy: -30.186 Base-Backbone interact. energy: 0.140 local terms energy: -72.558554 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: 3.102 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -92.446114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.446114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.446114 (E_RNA) where: Base-Base interactions energy: -35.040 where: short stacking energy: -35.040 Base-Backbone interact. energy: 1.239 local terms energy: -58.644855 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -3.013 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -335.130950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.130950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.130950 (E_RNA) where: Base-Base interactions energy: -216.768 where: short stacking energy: -101.016 Base-Backbone interact. energy: -2.057 local terms energy: -116.305744 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -32.160 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -304.482218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.482218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.482218 (E_RNA) where: Base-Base interactions energy: -197.824 where: short stacking energy: -93.685 Base-Backbone interact. energy: -0.762 local terms energy: -105.896675 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -26.557 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -276.600760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.600760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.600760 (E_RNA) where: Base-Base interactions energy: -177.133 where: short stacking energy: -79.897 Base-Backbone interact. energy: -0.855 local terms energy: -98.612190 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -21.497 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -287.761831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.761831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.761831 (E_RNA) where: Base-Base interactions energy: -185.184 where: short stacking energy: -85.238 Base-Backbone interact. energy: -0.058 local terms energy: -102.520144 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -28.158 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: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -243.304315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.304315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.304315 (E_RNA) where: Base-Base interactions energy: -146.517 where: short stacking energy: -69.324 Base-Backbone interact. energy: -0.109 local terms energy: -96.678065 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -19.397 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -227.452715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.452715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.452715 (E_RNA) where: Base-Base interactions energy: -141.405 where: short stacking energy: -66.641 Base-Backbone interact. energy: -0.868 local terms energy: -85.180022 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -244.180894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.180894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.180894 (E_RNA) where: Base-Base interactions energy: -157.069 where: short stacking energy: -78.173 Base-Backbone interact. energy: -0.072 local terms energy: -87.040713 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -21.376 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -117.541587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.541587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.541587 (E_RNA) where: Base-Base interactions energy: -58.079 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.414 local terms energy: -59.048840 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -2.971 tors. eta vs tors. theta energy: -9.155 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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -110.425094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.425094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.425094 (E_RNA) where: Base-Base interactions energy: -35.799 where: short stacking energy: -35.799 Base-Backbone interact. energy: -0.195 local terms energy: -74.430513 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -7.096 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -101.352237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.352237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.352237 (E_RNA) where: Base-Base interactions energy: -38.741 where: short stacking energy: -36.013 Base-Backbone interact. energy: 0.528 local terms energy: -63.139350 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -331.527826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.527826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.527826 (E_RNA) where: Base-Base interactions energy: -217.559 where: short stacking energy: -102.347 Base-Backbone interact. energy: -0.171 local terms energy: -113.797951 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -33.969 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -301.472389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.472389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.472389 (E_RNA) where: Base-Base interactions energy: -194.364 where: short stacking energy: -95.023 Base-Backbone interact. energy: -1.337 local terms energy: -105.771178 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -27.893 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -274.465338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.465338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.465338 (E_RNA) where: Base-Base interactions energy: -173.280 where: short stacking energy: -89.640 Base-Backbone interact. energy: -1.252 local terms energy: -99.933727 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -21.875 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: 89 Temperature: 1.050000 Total energy: -292.807130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.807130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.807130 (E_RNA) where: Base-Base interactions energy: -195.966 where: short stacking energy: -87.528 Base-Backbone interact. energy: -0.019 local terms energy: -96.821593 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -29.831 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: 89 Temperature: 1.100000 Total energy: -244.356008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.356008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.356008 (E_RNA) where: Base-Base interactions energy: -154.022 where: short stacking energy: -80.325 Base-Backbone interact. energy: -0.140 local terms energy: -90.194539 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -19.578 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -225.710628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.710628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.710628 (E_RNA) where: Base-Base interactions energy: -135.951 where: short stacking energy: -68.780 Base-Backbone interact. energy: -0.606 local terms energy: -89.153765 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -16.815 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -226.950798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.950798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.950798 (E_RNA) where: Base-Base interactions energy: -142.143 where: short stacking energy: -60.213 Base-Backbone interact. energy: -1.267 local terms energy: -83.540658 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -9.517 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -107.484002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.484002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.484002 (E_RNA) where: Base-Base interactions energy: -36.242 where: short stacking energy: -36.242 Base-Backbone interact. energy: -0.078 local terms energy: -71.163847 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -14.991 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -101.293702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.293702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.293702 (E_RNA) where: Base-Base interactions energy: -44.853 where: short stacking energy: -35.740 Base-Backbone interact. energy: -0.536 local terms energy: -55.903875 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: 2.200 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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -121.223039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.223039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.223039 (E_RNA) where: Base-Base interactions energy: -64.946 where: short stacking energy: -43.292 Base-Backbone interact. energy: 2.170 local terms energy: -58.446971 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -6.830 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: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -329.749789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.749789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.749789 (E_RNA) where: Base-Base interactions energy: -211.054 where: short stacking energy: -99.976 Base-Backbone interact. energy: -0.427 local terms energy: -118.268692 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -31.483 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -332.070242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070242 (E_RNA) where: Base-Base interactions energy: -219.408 where: short stacking energy: -97.299 Base-Backbone interact. energy: -1.146 local terms energy: -111.516966 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -31.201 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -301.854258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.854258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.854258 (E_RNA) where: Base-Base interactions energy: -202.220 where: short stacking energy: -89.662 Base-Backbone interact. energy: -0.576 local terms energy: -99.058110 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -23.909 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: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -268.555232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.555232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.555232 (E_RNA) where: Base-Base interactions energy: -168.701 where: short stacking energy: -81.006 Base-Backbone interact. energy: 0.205 local terms energy: -100.058594 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -19.185 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -251.260068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.260068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.260068 (E_RNA) where: Base-Base interactions energy: -152.815 where: short stacking energy: -79.947 Base-Backbone interact. energy: -0.223 local terms energy: -98.222841 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -13.405 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: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -236.446607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.446607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.446607 (E_RNA) where: Base-Base interactions energy: -146.519 where: short stacking energy: -71.491 Base-Backbone interact. energy: -0.558 local terms energy: -89.369799 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -20.682 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -232.640144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.640144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.640144 (E_RNA) where: Base-Base interactions energy: -145.849 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.535 local terms energy: -86.256499 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -114.900944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.900944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.900944 (E_RNA) where: Base-Base interactions energy: -46.698 where: short stacking energy: -37.091 Base-Backbone interact. energy: -0.184 local terms energy: -68.018425 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -104.646641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.646641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.646641 (E_RNA) where: Base-Base interactions energy: -43.445 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.603 local terms energy: -60.598388 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: 1.993 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: 90 Temperature: 1.350000 Total energy: -101.488534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.488534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.488534 (E_RNA) where: Base-Base interactions energy: -48.263 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.318 local terms energy: -52.906942 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -3.591 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: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -323.909487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.909487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.909487 (E_RNA) where: Base-Base interactions energy: -213.944 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.678 local terms energy: -109.287714 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -33.347 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: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -325.053247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.053247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.053247 (E_RNA) where: Base-Base interactions energy: -213.403 where: short stacking energy: -96.907 Base-Backbone interact. energy: -0.593 local terms energy: -111.057565 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -33.262 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -309.033919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.033919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.033919 (E_RNA) where: Base-Base interactions energy: -200.374 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.054 local terms energy: -108.605588 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -30.993 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: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -292.240323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.240323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.240323 (E_RNA) where: Base-Base interactions energy: -205.337 where: short stacking energy: -85.307 Base-Backbone interact. energy: 0.824 local terms energy: -87.726841 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -13.651 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -265.674741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.674741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.674741 (E_RNA) where: Base-Base interactions energy: -171.184 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.016 local terms energy: -94.475232 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -10.971 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -239.564786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.564786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.564786 (E_RNA) where: Base-Base interactions energy: -149.267 where: short stacking energy: -73.610 Base-Backbone interact. energy: 0.433 local terms energy: -90.731390 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -17.533 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -211.522824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.522824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.522824 (E_RNA) where: Base-Base interactions energy: -134.747 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.091 local terms energy: -76.685326 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -10.666 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -134.324135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.324135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.324135 (E_RNA) where: Base-Base interactions energy: -64.972 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.072 local terms energy: -69.280549 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -9.692 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -126.540396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.540396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.540396 (E_RNA) where: Base-Base interactions energy: -53.085 where: short stacking energy: -36.968 Base-Backbone interact. energy: -0.111 local terms energy: -73.344582 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -102.512977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.512977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.512977 (E_RNA) where: Base-Base interactions energy: -28.193 where: short stacking energy: -27.030 Base-Backbone interact. energy: -0.320 local terms energy: -74.000221 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -336.391432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.391432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.391432 (E_RNA) where: Base-Base interactions energy: -228.927 where: short stacking energy: -105.699 Base-Backbone interact. energy: -0.170 local terms energy: -107.294595 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -314.312302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.312302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.312302 (E_RNA) where: Base-Base interactions energy: -201.829 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.486 local terms energy: -111.996862 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -305.657867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.657867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.657867 (E_RNA) where: Base-Base interactions energy: -214.201 where: short stacking energy: -86.979 Base-Backbone interact. energy: -1.192 local terms energy: -90.264754 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -20.136 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -294.356008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.356008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.356008 (E_RNA) where: Base-Base interactions energy: -192.756 where: short stacking energy: -83.674 Base-Backbone interact. energy: -0.556 local terms energy: -101.044427 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -27.235 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -258.533483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.533483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.533483 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.484 local terms energy: -94.494683 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -12.455 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -248.029274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.029274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.029274 (E_RNA) where: Base-Base interactions energy: -156.899 where: short stacking energy: -74.507 Base-Backbone interact. energy: -1.307 local terms energy: -89.822572 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -16.679 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -147.212628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.212628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.212628 (E_RNA) where: Base-Base interactions energy: -73.118 where: short stacking energy: -45.459 Base-Backbone interact. energy: -0.212 local terms energy: -73.882403 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -6.125 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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -215.662000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.662000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.662000 (E_RNA) where: Base-Base interactions energy: -142.900 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.559 local terms energy: -72.203085 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -13.857 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: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -110.263293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.263293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.263293 (E_RNA) where: Base-Base interactions energy: -45.842 where: short stacking energy: -36.334 Base-Backbone interact. energy: 2.472 local terms energy: -66.892914 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -102.813775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.813775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.813775 (E_RNA) where: Base-Base interactions energy: -33.384 where: short stacking energy: -34.275 Base-Backbone interact. energy: 0.532 local terms energy: -69.962610 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -1.261 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -348.218405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.218405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.218405 (E_RNA) where: Base-Base interactions energy: -229.766 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.351 local terms energy: -118.101245 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -31.439 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -306.892373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.892373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.892373 (E_RNA) where: Base-Base interactions energy: -206.729 where: short stacking energy: -89.689 Base-Backbone interact. energy: -1.058 local terms energy: -99.105073 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -314.042654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.042654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.042654 (E_RNA) where: Base-Base interactions energy: -203.586 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.007 local terms energy: -110.449658 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -31.994 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: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -257.348954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.348954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.348954 (E_RNA) where: Base-Base interactions energy: -166.197 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.520 local terms energy: -90.632194 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -283.953185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.953185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.953185 (E_RNA) where: Base-Base interactions energy: -193.170 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.498 local terms energy: -90.285125 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -7.752 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -257.724702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.724702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.724702 (E_RNA) where: Base-Base interactions energy: -169.553 where: short stacking energy: -75.589 Base-Backbone interact. energy: -1.431 local terms energy: -86.740080 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -17.431 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -135.328941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.328941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.328941 (E_RNA) where: Base-Base interactions energy: -60.850 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.208 local terms energy: -74.271034 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -214.919807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.919807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.919807 (E_RNA) where: Base-Base interactions energy: -134.607 where: short stacking energy: -59.564 Base-Backbone interact. energy: -0.105 local terms energy: -80.208433 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -15.964 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -112.212691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.212691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.212691 (E_RNA) where: Base-Base interactions energy: -45.322 where: short stacking energy: -33.130 Base-Backbone interact. energy: 0.839 local terms energy: -67.729561 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -117.607468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.607468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.607468 (E_RNA) where: Base-Base interactions energy: -54.933 where: short stacking energy: -46.015 Base-Backbone interact. energy: -0.235 local terms energy: -62.439739 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -10.884 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: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -340.858244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.858244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.858244 (E_RNA) where: Base-Base interactions energy: -232.012 where: short stacking energy: -101.131 Base-Backbone interact. energy: -0.018 local terms energy: -108.828052 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -298.934923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.934923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.934923 (E_RNA) where: Base-Base interactions energy: -197.193 where: short stacking energy: -89.860 Base-Backbone interact. energy: -0.859 local terms energy: -100.882706 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.382 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -292.385186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.385186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.385186 (E_RNA) where: Base-Base interactions energy: -189.849 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.661 local terms energy: -101.875547 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -256.234938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.234938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.234938 (E_RNA) where: Base-Base interactions energy: -157.080 where: short stacking energy: -81.886 Base-Backbone interact. energy: -0.284 local terms energy: -98.871174 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -15.479 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -262.630299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.630299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.630299 (E_RNA) where: Base-Base interactions energy: -169.014 where: short stacking energy: -89.712 Base-Backbone interact. energy: 0.915 local terms energy: -94.531203 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -27.317 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -274.953186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.953186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.953186 (E_RNA) where: Base-Base interactions energy: -182.367 where: short stacking energy: -90.021 Base-Backbone interact. energy: 0.674 local terms energy: -93.261091 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -26.880 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -233.012836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.012836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.012836 (E_RNA) where: Base-Base interactions energy: -138.561 where: short stacking energy: -62.116 Base-Backbone interact. energy: -0.401 local terms energy: -94.051112 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -113.712040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.712040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.712040 (E_RNA) where: Base-Base interactions energy: -36.023 where: short stacking energy: -36.023 Base-Backbone interact. energy: -0.104 local terms energy: -77.585542 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -9.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -97.219722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.219722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.219722 (E_RNA) where: Base-Base interactions energy: -38.012 where: short stacking energy: -33.326 Base-Backbone interact. energy: -0.251 local terms energy: -58.957034 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -105.737485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.737485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.737485 (E_RNA) where: Base-Base interactions energy: -39.503 where: short stacking energy: -33.986 Base-Backbone interact. energy: 0.304 local terms energy: -66.538386 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: 0.071 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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -334.765421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.765421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.765421 (E_RNA) where: Base-Base interactions energy: -214.137 where: short stacking energy: -101.863 Base-Backbone interact. energy: -0.008 local terms energy: -120.621177 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -33.327 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: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -310.131888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.131888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.131888 (E_RNA) where: Base-Base interactions energy: -200.113 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.220 local terms energy: -109.798947 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -28.702 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: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -282.599162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.599162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.599162 (E_RNA) where: Base-Base interactions energy: -188.751 where: short stacking energy: -81.154 Base-Backbone interact. energy: -0.476 local terms energy: -93.371657 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -19.572 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -289.379227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.379227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.379227 (E_RNA) where: Base-Base interactions energy: -188.280 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.135 local terms energy: -100.964600 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -256.295555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.295555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.295555 (E_RNA) where: Base-Base interactions energy: -154.219 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.197 local terms energy: -101.880046 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -13.850 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -251.312997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.312997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.312997 (E_RNA) where: Base-Base interactions energy: -161.941 where: short stacking energy: -76.119 Base-Backbone interact. energy: -0.073 local terms energy: -89.298748 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -4.651 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -255.510613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.510613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.510613 (E_RNA) where: Base-Base interactions energy: -163.233 where: short stacking energy: -87.142 Base-Backbone interact. energy: 0.738 local terms energy: -93.016088 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -16.379 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: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -123.952183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.952183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.952183 (E_RNA) where: Base-Base interactions energy: -52.239 where: short stacking energy: -37.669 Base-Backbone interact. energy: -0.124 local terms energy: -71.588493 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -1.704 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: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -118.747588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.747588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.747588 (E_RNA) where: Base-Base interactions energy: -63.152 where: short stacking energy: -36.908 Base-Backbone interact. energy: -0.363 local terms energy: -55.232932 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -95.415706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.415706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.415706 (E_RNA) where: Base-Base interactions energy: -34.471 where: short stacking energy: -32.777 Base-Backbone interact. energy: -0.879 local terms energy: -60.065750 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -343.772289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.772289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.772289 (E_RNA) where: Base-Base interactions energy: -229.806 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.023 local terms energy: -113.943196 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -29.380 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: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -304.063347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.063347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.063347 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -96.332 Base-Backbone interact. energy: -0.060 local terms energy: -105.792970 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -31.448 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: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -292.673950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.673950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.673950 (E_RNA) where: Base-Base interactions energy: -190.131 where: short stacking energy: -95.590 Base-Backbone interact. energy: -1.001 local terms energy: -101.542149 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -282.649301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.649301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.649301 (E_RNA) where: Base-Base interactions energy: -176.032 where: short stacking energy: -80.519 Base-Backbone interact. energy: -0.443 local terms energy: -106.174177 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -25.597 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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -267.825982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.825982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.825982 (E_RNA) where: Base-Base interactions energy: -173.809 where: short stacking energy: -86.770 Base-Backbone interact. energy: -0.198 local terms energy: -93.818752 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -14.447 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: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -233.008236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.008236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.008236 (E_RNA) where: Base-Base interactions energy: -146.867 where: short stacking energy: -66.876 Base-Backbone interact. energy: 2.621 local terms energy: -88.761901 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -13.351 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -248.690045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.690045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.690045 (E_RNA) where: Base-Base interactions energy: -155.339 where: short stacking energy: -77.255 Base-Backbone interact. energy: -0.039 local terms energy: -93.312205 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -12.087 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -124.110909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.110909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.110909 (E_RNA) where: Base-Base interactions energy: -56.978 where: short stacking energy: -50.661 Base-Backbone interact. energy: -0.269 local terms energy: -66.863532 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -9.402 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -121.062813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.062813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.062813 (E_RNA) where: Base-Base interactions energy: -58.316 where: short stacking energy: -49.225 Base-Backbone interact. energy: -0.419 local terms energy: -62.328043 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -7.583 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -115.122848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.122848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.122848 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -36.235 Base-Backbone interact. energy: -0.186 local terms energy: -78.200172 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -4.499 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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -341.865516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.865516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.865516 (E_RNA) where: Base-Base interactions energy: -235.593 where: short stacking energy: -100.214 Base-Backbone interact. energy: -0.091 local terms energy: -106.181718 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -307.077831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.077831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.077831 (E_RNA) where: Base-Base interactions energy: -189.068 where: short stacking energy: -93.241 Base-Backbone interact. energy: 0.134 local terms energy: -118.144590 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -30.848 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -299.552503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.552503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.552503 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -90.540 Base-Backbone interact. energy: -0.959 local terms energy: -96.178853 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -22.069 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -289.587086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.587086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.587086 (E_RNA) where: Base-Base interactions energy: -189.799 where: short stacking energy: -90.697 Base-Backbone interact. energy: -0.584 local terms energy: -99.204087 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -270.629321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.629321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.629321 (E_RNA) where: Base-Base interactions energy: -168.716 where: short stacking energy: -77.862 Base-Backbone interact. energy: -0.142 local terms energy: -101.771359 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -22.502 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -258.148509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.148509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.148509 (E_RNA) where: Base-Base interactions energy: -172.633 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.454 local terms energy: -85.061122 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -14.374 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -231.803714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.803714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.803714 (E_RNA) where: Base-Base interactions energy: -145.372 where: short stacking energy: -73.909 Base-Backbone interact. energy: -0.316 local terms energy: -86.116090 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -135.758397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.758397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.758397 (E_RNA) where: Base-Base interactions energy: -60.883 where: short stacking energy: -42.746 Base-Backbone interact. energy: -1.450 local terms energy: -73.425233 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -9.367 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -124.271143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.271143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.271143 (E_RNA) where: Base-Base interactions energy: -52.447 where: short stacking energy: -52.410 Base-Backbone interact. energy: -0.323 local terms energy: -71.501174 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -8.309 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -105.408060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.408060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.408060 (E_RNA) where: Base-Base interactions energy: -53.096 where: short stacking energy: -31.057 Base-Backbone interact. energy: -0.089 local terms energy: -52.222969 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -330.014290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.014290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.014290 (E_RNA) where: Base-Base interactions energy: -234.413 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.005 local terms energy: -95.596640 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -30.045 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -294.459846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.459846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.459846 (E_RNA) where: Base-Base interactions energy: -185.461 where: short stacking energy: -93.763 Base-Backbone interact. energy: -1.149 local terms energy: -107.849592 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -26.123 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -300.135464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.135464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.135464 (E_RNA) where: Base-Base interactions energy: -198.907 where: short stacking energy: -89.107 Base-Backbone interact. energy: -0.136 local terms energy: -101.092967 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -300.944411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.944411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.944411 (E_RNA) where: Base-Base interactions energy: -201.060 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.123 local terms energy: -99.761484 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -17.795 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: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -284.555721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.555721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.555721 (E_RNA) where: Base-Base interactions energy: -190.182 where: short stacking energy: -92.426 Base-Backbone interact. energy: -0.090 local terms energy: -94.284297 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -26.051 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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -244.785230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.785230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.785230 (E_RNA) where: Base-Base interactions energy: -160.212 where: short stacking energy: -74.163 Base-Backbone interact. energy: -0.544 local terms energy: -84.029353 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -17.888 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -150.711953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.711953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.711953 (E_RNA) where: Base-Base interactions energy: -70.069 where: short stacking energy: -39.298 Base-Backbone interact. energy: -1.155 local terms energy: -79.488264 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -215.401384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.401384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.401384 (E_RNA) where: Base-Base interactions energy: -131.284 where: short stacking energy: -62.271 Base-Backbone interact. energy: -0.261 local terms energy: -83.856693 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -105.483248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.483248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.483248 (E_RNA) where: Base-Base interactions energy: -41.805 where: short stacking energy: -28.840 Base-Backbone interact. energy: 0.630 local terms energy: -64.308066 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -12.970 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -100.582355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.582355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.582355 (E_RNA) where: Base-Base interactions energy: -42.805 where: short stacking energy: -32.465 Base-Backbone interact. energy: -0.983 local terms energy: -56.795002 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -336.896285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.896285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.896285 (E_RNA) where: Base-Base interactions energy: -225.737 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.048 local terms energy: -111.110657 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -30.598 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -303.890159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.890159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.890159 (E_RNA) where: Base-Base interactions energy: -194.835 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.107 local terms energy: -108.948436 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -30.486 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: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -298.477490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.477490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.477490 (E_RNA) where: Base-Base interactions energy: -195.802 where: short stacking energy: -93.387 Base-Backbone interact. energy: -0.111 local terms energy: -102.564134 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -279.034607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.034607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.034607 (E_RNA) where: Base-Base interactions energy: -191.459 where: short stacking energy: -75.349 Base-Backbone interact. energy: -1.388 local terms energy: -86.187978 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -11.521 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: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -279.482957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.482957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.482957 (E_RNA) where: Base-Base interactions energy: -180.240 where: short stacking energy: -87.448 Base-Backbone interact. energy: 0.064 local terms energy: -99.307104 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -13.405 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -235.677418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.677418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.677418 (E_RNA) where: Base-Base interactions energy: -150.144 where: short stacking energy: -75.900 Base-Backbone interact. energy: -0.145 local terms energy: -85.388496 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -127.587420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.587420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.587420 (E_RNA) where: Base-Base interactions energy: -47.578 where: short stacking energy: -47.578 Base-Backbone interact. energy: 0.890 local terms energy: -80.899890 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -217.433696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.433696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.433696 (E_RNA) where: Base-Base interactions energy: -144.453 where: short stacking energy: -69.610 Base-Backbone interact. energy: -0.671 local terms energy: -72.309072 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -16.613 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: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -120.591873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.591873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.591873 (E_RNA) where: Base-Base interactions energy: -46.250 where: short stacking energy: -42.945 Base-Backbone interact. energy: -0.051 local terms energy: -74.290495 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -104.968898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.968898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.968898 (E_RNA) where: Base-Base interactions energy: -36.457 where: short stacking energy: -36.457 Base-Backbone interact. energy: -0.096 local terms energy: -68.416033 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -5.284 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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -318.510401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.510401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.510401 (E_RNA) where: Base-Base interactions energy: -203.080 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.028 local terms energy: -115.402252 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -32.255 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -325.011610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.011610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.011610 (E_RNA) where: Base-Base interactions energy: -225.509 where: short stacking energy: -91.245 Base-Backbone interact. energy: -0.024 local terms energy: -99.479418 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -274.264152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.264152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.264152 (E_RNA) where: Base-Base interactions energy: -185.770 where: short stacking energy: -72.351 Base-Backbone interact. energy: -0.242 local terms energy: -88.251988 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -282.014497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.014497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.014497 (E_RNA) where: Base-Base interactions energy: -183.029 where: short stacking energy: -92.293 Base-Backbone interact. energy: -0.004 local terms energy: -98.981286 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -29.615 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -285.007033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.007033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.007033 (E_RNA) where: Base-Base interactions energy: -189.732 where: short stacking energy: -93.443 Base-Backbone interact. energy: -0.621 local terms energy: -94.654389 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -28.497 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -255.303490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.303490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.303490 (E_RNA) where: Base-Base interactions energy: -150.946 where: short stacking energy: -74.736 Base-Backbone interact. energy: -0.360 local terms energy: -103.997081 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -228.162346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.162346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.162346 (E_RNA) where: Base-Base interactions energy: -145.515 where: short stacking energy: -68.471 Base-Backbone interact. energy: -0.193 local terms energy: -82.454083 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -8.714 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -116.673688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.673688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.673688 (E_RNA) where: Base-Base interactions energy: -55.823 where: short stacking energy: -43.951 Base-Backbone interact. energy: 0.240 local terms energy: -61.090572 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -0.231 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -114.198904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.198904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.198904 (E_RNA) where: Base-Base interactions energy: -51.590 where: short stacking energy: -36.234 Base-Backbone interact. energy: -0.118 local terms energy: -62.490704 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -2.350 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -93.642804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.642804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.642804 (E_RNA) where: Base-Base interactions energy: -40.097 where: short stacking energy: -31.631 Base-Backbone interact. energy: 0.133 local terms energy: -53.678378 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -315.030835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.030835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.030835 (E_RNA) where: Base-Base interactions energy: -195.823 where: short stacking energy: -93.870 Base-Backbone interact. energy: -0.022 local terms energy: -119.186290 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -33.558 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -322.423396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.423396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.423396 (E_RNA) where: Base-Base interactions energy: -213.566 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.013 local terms energy: -108.844626 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -33.762 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -286.380567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.380567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.380567 (E_RNA) where: Base-Base interactions energy: -196.991 where: short stacking energy: -85.276 Base-Backbone interact. energy: -1.218 local terms energy: -88.171615 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -13.188 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -287.503507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.503507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.503507 (E_RNA) where: Base-Base interactions energy: -187.190 where: short stacking energy: -93.263 Base-Backbone interact. energy: -0.396 local terms energy: -99.916612 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -27.927 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -260.121224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.121224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.121224 (E_RNA) where: Base-Base interactions energy: -169.500 where: short stacking energy: -86.571 Base-Backbone interact. energy: 0.010 local terms energy: -90.630750 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -16.350 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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -223.252686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.252686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.252686 (E_RNA) where: Base-Base interactions energy: -134.278 where: short stacking energy: -65.936 Base-Backbone interact. energy: -0.062 local terms energy: -88.912968 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -19.075 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -241.660304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.660304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.660304 (E_RNA) where: Base-Base interactions energy: -155.329 where: short stacking energy: -71.324 Base-Backbone interact. energy: -0.158 local terms energy: -86.173116 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -16.515 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -118.829786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.829786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.829786 (E_RNA) where: Base-Base interactions energy: -53.027 where: short stacking energy: -47.269 Base-Backbone interact. energy: -0.157 local terms energy: -65.645583 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -128.764544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.764544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.764544 (E_RNA) where: Base-Base interactions energy: -65.219 where: short stacking energy: -43.317 Base-Backbone interact. energy: -0.730 local terms energy: -62.816325 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: 1.769 tors. eta vs tors. theta energy: -9.596 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -109.247071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.247071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.247071 (E_RNA) where: Base-Base interactions energy: -47.183 where: short stacking energy: -46.377 Base-Backbone interact. energy: -0.241 local terms energy: -61.823041 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -9.764 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: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -334.421869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.421869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.421869 (E_RNA) where: Base-Base interactions energy: -225.176 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.277 local terms energy: -108.968910 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -31.619 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: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -305.651651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.651651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.651651 (E_RNA) where: Base-Base interactions energy: -203.122 where: short stacking energy: -99.946 Base-Backbone interact. energy: 2.616 local terms energy: -105.145560 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -27.999 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -302.755872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.755872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.755872 (E_RNA) where: Base-Base interactions energy: -193.872 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.347 local terms energy: -108.536343 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -32.669 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: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -289.561502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.561502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.561502 (E_RNA) where: Base-Base interactions energy: -186.903 where: short stacking energy: -87.172 Base-Backbone interact. energy: -0.488 local terms energy: -102.170375 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -15.522 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: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -280.835419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.835419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.835419 (E_RNA) where: Base-Base interactions energy: -181.065 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.417 local terms energy: -99.353424 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -228.603218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.603218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.603218 (E_RNA) where: Base-Base interactions energy: -143.050 where: short stacking energy: -70.907 Base-Backbone interact. energy: -0.136 local terms energy: -85.417434 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -249.594675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.594675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.594675 (E_RNA) where: Base-Base interactions energy: -159.198 where: short stacking energy: -67.678 Base-Backbone interact. energy: -0.666 local terms energy: -89.730715 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -16.777 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -123.545783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.545783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.545783 (E_RNA) where: Base-Base interactions energy: -51.752 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.336 local terms energy: -71.458166 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -110.542886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.542886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.542886 (E_RNA) where: Base-Base interactions energy: -44.767 where: short stacking energy: -36.109 Base-Backbone interact. energy: -0.263 local terms energy: -65.512971 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -4.916 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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -103.232637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.232637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.232637 (E_RNA) where: Base-Base interactions energy: -40.391 where: short stacking energy: -38.750 Base-Backbone interact. energy: 0.040 local terms energy: -62.881030 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -1.250 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -334.659239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.659239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.659239 (E_RNA) where: Base-Base interactions energy: -221.126 where: short stacking energy: -103.025 Base-Backbone interact. energy: -0.633 local terms energy: -112.900213 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -33.588 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -298.380305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.380305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.380305 (E_RNA) where: Base-Base interactions energy: -194.235 where: short stacking energy: -87.483 Base-Backbone interact. energy: -0.512 local terms energy: -103.633533 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -27.611 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -311.427549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.427549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.427549 (E_RNA) where: Base-Base interactions energy: -200.425 where: short stacking energy: -98.035 Base-Backbone interact. energy: -0.101 local terms energy: -110.901278 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -32.409 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -300.101351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.101351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.101351 (E_RNA) where: Base-Base interactions energy: -195.690 where: short stacking energy: -101.914 Base-Backbone interact. energy: -0.007 local terms energy: -104.404497 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -271.214199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.214199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.214199 (E_RNA) where: Base-Base interactions energy: -183.081 where: short stacking energy: -78.245 Base-Backbone interact. energy: -0.152 local terms energy: -87.981538 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -15.802 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -229.270577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.270577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.270577 (E_RNA) where: Base-Base interactions energy: -143.960 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.150 local terms energy: -85.160148 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -18.359 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -246.105881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.105881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.105881 (E_RNA) where: Base-Base interactions energy: -157.579 where: short stacking energy: -74.504 Base-Backbone interact. energy: -0.306 local terms energy: -88.220654 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -21.000 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -131.655612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.655612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.655612 (E_RNA) where: Base-Base interactions energy: -54.746 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.100 local terms energy: -76.809223 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -6.687 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: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -107.109045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.109045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.109045 (E_RNA) where: Base-Base interactions energy: -36.672 where: short stacking energy: -30.634 Base-Backbone interact. energy: -0.311 local terms energy: -70.126506 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -2.220 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: 103 Temperature: 1.350000 Total energy: -109.012634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.012634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.012634 (E_RNA) where: Base-Base interactions energy: -39.630 where: short stacking energy: -39.574 Base-Backbone interact. energy: -0.155 local terms energy: -69.228554 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -6.884 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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -331.409255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.409255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.409255 (E_RNA) where: Base-Base interactions energy: -221.165 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.038 local terms energy: -110.205655 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -31.035 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -316.394977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.394977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.394977 (E_RNA) where: Base-Base interactions energy: -206.576 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.032 local terms energy: -109.786397 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -34.021 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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -301.322024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.322024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.322024 (E_RNA) where: Base-Base interactions energy: -194.262 where: short stacking energy: -91.699 Base-Backbone interact. energy: -0.082 local terms energy: -106.978679 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -275.692434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.692434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.692434 (E_RNA) where: Base-Base interactions energy: -182.023 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.287 local terms energy: -93.382688 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -15.491 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -254.325206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.325206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.325206 (E_RNA) where: Base-Base interactions energy: -169.769 where: short stacking energy: -66.487 Base-Backbone interact. energy: -0.284 local terms energy: -84.272490 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -13.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -235.024180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.024180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.024180 (E_RNA) where: Base-Base interactions energy: -148.466 where: short stacking energy: -66.529 Base-Backbone interact. energy: -0.114 local terms energy: -86.444437 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -17.423 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -242.662359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.662359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.662359 (E_RNA) where: Base-Base interactions energy: -152.842 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.256 local terms energy: -89.564421 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -15.282 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -112.996192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.996192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.996192 (E_RNA) where: Base-Base interactions energy: -50.212 where: short stacking energy: -46.902 Base-Backbone interact. energy: 0.220 local terms energy: -63.004491 where: bonds (distance) C4'-P energy: -7.781 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -10.622 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -112.910329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.910329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.910329 (E_RNA) where: Base-Base interactions energy: -38.107 where: short stacking energy: -38.107 Base-Backbone interact. energy: -0.384 local terms energy: -74.419805 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -6.126 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: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -107.796704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.796704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.796704 (E_RNA) where: Base-Base interactions energy: -35.706 where: short stacking energy: -32.027 Base-Backbone interact. energy: -1.127 local terms energy: -70.963730 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -3.443 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: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -315.080641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.080641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.080641 (E_RNA) where: Base-Base interactions energy: -210.392 where: short stacking energy: -104.911 Base-Backbone interact. energy: -0.178 local terms energy: -104.510615 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -30.227 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -319.163925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.163925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.163925 (E_RNA) where: Base-Base interactions energy: -209.253 where: short stacking energy: -115.494 Base-Backbone interact. energy: -0.050 local terms energy: -109.860773 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -32.103 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: 105 Temperature: 1.000000 Total energy: -304.281190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.281190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.281190 (E_RNA) where: Base-Base interactions energy: -198.662 where: short stacking energy: -97.589 Base-Backbone interact. energy: 2.121 local terms energy: -107.740213 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -27.741 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: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -265.167948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.167948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.167948 (E_RNA) where: Base-Base interactions energy: -174.653 where: short stacking energy: -78.293 Base-Backbone interact. energy: -0.240 local terms energy: -90.275570 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -17.851 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: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -284.603170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.603170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.603170 (E_RNA) where: Base-Base interactions energy: -182.337 where: short stacking energy: -89.515 Base-Backbone interact. energy: -0.057 local terms energy: -102.208663 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -14.599 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: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -242.782564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.782564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.782564 (E_RNA) where: Base-Base interactions energy: -156.126 where: short stacking energy: -70.887 Base-Backbone interact. energy: 0.477 local terms energy: -87.134066 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -13.103 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -244.214214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.214214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.214214 (E_RNA) where: Base-Base interactions energy: -158.076 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.018 local terms energy: -86.119477 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -18.771 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -116.640759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.640759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.640759 (E_RNA) where: Base-Base interactions energy: -50.232 where: short stacking energy: -45.840 Base-Backbone interact. energy: 0.868 local terms energy: -67.276260 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -8.837 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -106.133148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.133148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.133148 (E_RNA) where: Base-Base interactions energy: -37.112 where: short stacking energy: -31.763 Base-Backbone interact. energy: -0.431 local terms energy: -68.590383 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -97.528915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.528915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.528915 (E_RNA) where: Base-Base interactions energy: -36.786 where: short stacking energy: -35.322 Base-Backbone interact. energy: 1.230 local terms energy: -61.973591 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -1.926 tors. eta vs tors. theta energy: -3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -302.420351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.420351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.420351 (E_RNA) where: Base-Base interactions energy: -199.036 where: short stacking energy: -102.051 Base-Backbone interact. energy: -0.487 local terms energy: -102.897227 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -27.044 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -330.614349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.614349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.614349 (E_RNA) where: Base-Base interactions energy: -215.366 where: short stacking energy: -105.301 Base-Backbone interact. energy: -0.022 local terms energy: -115.225571 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -34.807 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: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -295.290360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.290360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.290360 (E_RNA) where: Base-Base interactions energy: -194.992 where: short stacking energy: -97.409 Base-Backbone interact. energy: 0.534 local terms energy: -100.833041 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -16.848 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -271.553699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.553699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.553699 (E_RNA) where: Base-Base interactions energy: -182.462 where: short stacking energy: -84.328 Base-Backbone interact. energy: -0.179 local terms energy: -88.912082 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -21.552 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: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -270.082797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.082797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.082797 (E_RNA) where: Base-Base interactions energy: -179.597 where: short stacking energy: -73.197 Base-Backbone interact. energy: -0.249 local terms energy: -90.237637 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -230.823988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.823988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.823988 (E_RNA) where: Base-Base interactions energy: -152.107 where: short stacking energy: -68.286 Base-Backbone interact. energy: -1.378 local terms energy: -77.339730 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -8.598 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -232.513491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.513491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.513491 (E_RNA) where: Base-Base interactions energy: -141.937 where: short stacking energy: -68.686 Base-Backbone interact. energy: -0.004 local terms energy: -90.572258 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -17.533 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -114.824278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.824278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.824278 (E_RNA) where: Base-Base interactions energy: -42.154 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.230 local terms energy: -72.440793 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -10.955 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -124.688028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.688028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.688028 (E_RNA) where: Base-Base interactions energy: -52.682 where: short stacking energy: -40.262 Base-Backbone interact. energy: 2.260 local terms energy: -74.265440 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -107.928023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.928023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.928023 (E_RNA) where: Base-Base interactions energy: -38.897 where: short stacking energy: -32.729 Base-Backbone interact. energy: -0.154 local terms energy: -68.876837 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -11.737 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: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -304.653138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.653138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.653138 (E_RNA) where: Base-Base interactions energy: -189.589 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.928 local terms energy: -114.135364 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -29.938 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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -322.458853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458853 (E_RNA) where: Base-Base interactions energy: -207.991 where: short stacking energy: -95.128 Base-Backbone interact. energy: -0.423 local terms energy: -114.044891 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -327.513295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.513295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.513295 (E_RNA) where: Base-Base interactions energy: -218.336 where: short stacking energy: -106.622 Base-Backbone interact. energy: -0.140 local terms energy: -109.037039 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -32.445 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: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -278.701784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.701784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.701784 (E_RNA) where: Base-Base interactions energy: -183.545 where: short stacking energy: -85.914 Base-Backbone interact. energy: -0.072 local terms energy: -95.084678 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -24.857 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -241.594865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.594865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.594865 (E_RNA) where: Base-Base interactions energy: -162.445 where: short stacking energy: -71.600 Base-Backbone interact. energy: -0.720 local terms energy: -78.430292 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -13.970 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -237.518337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.518337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.518337 (E_RNA) where: Base-Base interactions energy: -147.624 where: short stacking energy: -70.914 Base-Backbone interact. energy: -0.239 local terms energy: -89.655120 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -245.891594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.891594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.891594 (E_RNA) where: Base-Base interactions energy: -150.590 where: short stacking energy: -80.538 Base-Backbone interact. energy: -0.786 local terms energy: -94.515507 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -146.952407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.952407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.952407 (E_RNA) where: Base-Base interactions energy: -76.590 where: short stacking energy: -39.121 Base-Backbone interact. energy: -0.247 local terms energy: -70.115073 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -8.783 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: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -104.570185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.570185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.570185 (E_RNA) where: Base-Base interactions energy: -41.188 where: short stacking energy: -40.388 Base-Backbone interact. energy: -0.303 local terms energy: -63.079033 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -1.964 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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -102.371599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.371599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.371599 (E_RNA) where: Base-Base interactions energy: -32.293 where: short stacking energy: -31.729 Base-Backbone interact. energy: -0.216 local terms energy: -69.863063 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -1.355 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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -319.961235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.961235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.961235 (E_RNA) where: Base-Base interactions energy: -214.306 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.913 local terms energy: -104.742048 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -29.151 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: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -307.090066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.090066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.090066 (E_RNA) where: Base-Base interactions energy: -197.351 where: short stacking energy: -94.661 Base-Backbone interact. energy: -0.013 local terms energy: -109.726743 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -30.770 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: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -294.576133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.576133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.576133 (E_RNA) where: Base-Base interactions energy: -193.146 where: short stacking energy: -90.269 Base-Backbone interact. energy: -0.122 local terms energy: -101.307779 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -25.872 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: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -323.883287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.883287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.883287 (E_RNA) where: Base-Base interactions energy: -213.240 where: short stacking energy: -97.356 Base-Backbone interact. energy: -1.167 local terms energy: -109.475553 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -217.373390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.373390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.373390 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -55.696 Base-Backbone interact. energy: -0.879 local terms energy: -85.875746 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -13.154 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -229.041428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.041428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.041428 (E_RNA) where: Base-Base interactions energy: -145.843 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.168 local terms energy: -83.029901 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -12.109 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -242.549258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.549258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.549258 (E_RNA) where: Base-Base interactions energy: -141.709 where: short stacking energy: -74.152 Base-Backbone interact. energy: -0.008 local terms energy: -100.832214 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -12.590 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: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -112.692857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.692857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.692857 (E_RNA) where: Base-Base interactions energy: -43.673 where: short stacking energy: -35.799 Base-Backbone interact. energy: -0.218 local terms energy: -68.802592 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -12.052 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -115.266666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.266666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.266666 (E_RNA) where: Base-Base interactions energy: -47.119 where: short stacking energy: -41.208 Base-Backbone interact. energy: 0.393 local terms energy: -68.539717 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -119.577137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.577137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.577137 (E_RNA) where: Base-Base interactions energy: -50.379 where: short stacking energy: -39.463 Base-Backbone interact. energy: -0.335 local terms energy: -68.862822 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -8.535 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -318.301550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.301550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.301550 (E_RNA) where: Base-Base interactions energy: -207.735 where: short stacking energy: -103.991 Base-Backbone interact. energy: -0.001 local terms energy: -110.565955 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -28.667 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: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -297.553885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.553885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.553885 (E_RNA) where: Base-Base interactions energy: -192.179 where: short stacking energy: -93.210 Base-Backbone interact. energy: -0.039 local terms energy: -105.336568 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -30.122 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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -296.191819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.191819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.191819 (E_RNA) where: Base-Base interactions energy: -193.952 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.463 local terms energy: -101.776425 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -27.912 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: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -318.090011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.090011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.090011 (E_RNA) where: Base-Base interactions energy: -212.557 where: short stacking energy: -89.576 Base-Backbone interact. energy: -0.587 local terms energy: -104.945965 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -28.888 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -251.713069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.713069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.713069 (E_RNA) where: Base-Base interactions energy: -183.479 where: short stacking energy: -88.428 Base-Backbone interact. energy: -0.969 local terms energy: -67.265208 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -3.876 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: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -235.032184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.032184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.032184 (E_RNA) where: Base-Base interactions energy: -147.907 where: short stacking energy: -72.060 Base-Backbone interact. energy: 0.103 local terms energy: -87.228812 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -224.886901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.886901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.886901 (E_RNA) where: Base-Base interactions energy: -137.398 where: short stacking energy: -62.465 Base-Backbone interact. energy: 0.214 local terms energy: -87.703137 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -17.981 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -115.233040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.233040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.233040 (E_RNA) where: Base-Base interactions energy: -51.650 where: short stacking energy: -31.238 Base-Backbone interact. energy: -0.424 local terms energy: -63.159025 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -12.148 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -119.448184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.448184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.448184 (E_RNA) where: Base-Base interactions energy: -45.472 where: short stacking energy: -31.823 Base-Backbone interact. energy: -0.347 local terms energy: -73.628993 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -106.052752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.052752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.052752 (E_RNA) where: Base-Base interactions energy: -43.926 where: short stacking energy: -40.448 Base-Backbone interact. energy: -0.275 local terms energy: -61.851801 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -323.911565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.911565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.911565 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -102.438 Base-Backbone interact. energy: -0.312 local terms energy: -119.415117 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -31.571 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -317.055082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.055082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.055082 (E_RNA) where: Base-Base interactions energy: -205.582 where: short stacking energy: -100.187 Base-Backbone interact. energy: -0.114 local terms energy: -111.358713 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -28.842 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -324.721099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.721099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.721099 (E_RNA) where: Base-Base interactions energy: -215.922 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.146 local terms energy: -108.653658 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -30.968 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: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -288.994885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.994885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.994885 (E_RNA) where: Base-Base interactions energy: -186.089 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.317 local terms energy: -102.588809 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -15.665 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: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -241.956807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.956807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.956807 (E_RNA) where: Base-Base interactions energy: -161.590 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.301 local terms energy: -80.066506 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -11.777 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -252.732238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.732238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.732238 (E_RNA) where: Base-Base interactions energy: -175.958 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.629 local terms energy: -76.145403 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -223.241516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.241516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.241516 (E_RNA) where: Base-Base interactions energy: -145.270 where: short stacking energy: -60.531 Base-Backbone interact. energy: -0.166 local terms energy: -77.805402 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -106.574952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.574952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.574952 (E_RNA) where: Base-Base interactions energy: -35.212 where: short stacking energy: -35.212 Base-Backbone interact. energy: 1.479 local terms energy: -72.842717 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -8.118 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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -123.876633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.876633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.876633 (E_RNA) where: Base-Base interactions energy: -52.988 where: short stacking energy: -47.690 Base-Backbone interact. energy: -0.154 local terms energy: -70.734527 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -3.349 tors. eta vs tors. theta energy: -11.789 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -109.206871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.206871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.206871 (E_RNA) where: Base-Base interactions energy: -53.191 where: short stacking energy: -27.829 Base-Backbone interact. energy: -1.163 local terms energy: -54.853088 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -8.178 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: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -320.306071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.306071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.306071 (E_RNA) where: Base-Base interactions energy: -210.697 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.101 local terms energy: -109.508505 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -31.998 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -324.942743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.942743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.942743 (E_RNA) where: Base-Base interactions energy: -228.908 where: short stacking energy: -95.012 Base-Backbone interact. energy: -0.047 local terms energy: -95.988250 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -301.520765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.520765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.520765 (E_RNA) where: Base-Base interactions energy: -194.910 where: short stacking energy: -93.218 Base-Backbone interact. energy: -0.956 local terms energy: -105.654475 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -25.542 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -287.873618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.873618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.873618 (E_RNA) where: Base-Base interactions energy: -184.173 where: short stacking energy: -86.674 Base-Backbone interact. energy: -0.251 local terms energy: -103.449277 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.731 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: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -211.654597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.654597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.654597 (E_RNA) where: Base-Base interactions energy: -124.761 where: short stacking energy: -55.798 Base-Backbone interact. energy: -0.276 local terms energy: -86.618004 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -251.778037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.778037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.778037 (E_RNA) where: Base-Base interactions energy: -160.332 where: short stacking energy: -81.547 Base-Backbone interact. energy: 0.442 local terms energy: -91.888377 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -20.031 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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -224.923571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.923571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.923571 (E_RNA) where: Base-Base interactions energy: -142.012 where: short stacking energy: -64.279 Base-Backbone interact. energy: 0.328 local terms energy: -83.239717 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -16.016 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -122.239244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.239244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.239244 (E_RNA) where: Base-Base interactions energy: -48.313 where: short stacking energy: -38.888 Base-Backbone interact. energy: 0.108 local terms energy: -74.034303 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -10.678 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: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -103.958927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.958927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.958927 (E_RNA) where: Base-Base interactions energy: -42.666 where: short stacking energy: -33.251 Base-Backbone interact. energy: -0.285 local terms energy: -61.008346 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: 3.625 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -109.044809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.044809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.044809 (E_RNA) where: Base-Base interactions energy: -44.753 where: short stacking energy: -21.769 Base-Backbone interact. energy: -0.287 local terms energy: -64.004722 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -324.530626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.530626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.530626 (E_RNA) where: Base-Base interactions energy: -209.105 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.452 local terms energy: -114.973482 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -33.516 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -321.947649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.947649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.947649 (E_RNA) where: Base-Base interactions energy: -217.499 where: short stacking energy: -89.435 Base-Backbone interact. energy: -0.325 local terms energy: -104.124368 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -29.106 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -304.648911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.648911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.648911 (E_RNA) where: Base-Base interactions energy: -194.984 where: short stacking energy: -87.601 Base-Backbone interact. energy: 0.660 local terms energy: -110.324697 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -28.745 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -293.384904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.384904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.384904 (E_RNA) where: Base-Base interactions energy: -187.836 where: short stacking energy: -85.754 Base-Backbone interact. energy: 0.319 local terms energy: -105.867976 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -27.679 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: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -265.398418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.398418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.398418 (E_RNA) where: Base-Base interactions energy: -166.817 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.618 local terms energy: -97.963478 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -21.010 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -224.605268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.605268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.605268 (E_RNA) where: Base-Base interactions energy: -135.999 where: short stacking energy: -64.600 Base-Backbone interact. energy: -0.356 local terms energy: -88.251206 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -235.236553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.236553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.236553 (E_RNA) where: Base-Base interactions energy: -148.481 where: short stacking energy: -67.107 Base-Backbone interact. energy: 3.255 local terms energy: -90.010255 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -131.845777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.845777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.845777 (E_RNA) where: Base-Base interactions energy: -51.986 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.402 local terms energy: -79.457292 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -18.374 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: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -102.765564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.765564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.765564 (E_RNA) where: Base-Base interactions energy: -44.214 where: short stacking energy: -26.560 Base-Backbone interact. energy: -0.663 local terms energy: -57.889399 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -3.344 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: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -97.484312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.484312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.484312 (E_RNA) where: Base-Base interactions energy: -33.311 where: short stacking energy: -26.334 Base-Backbone interact. energy: -1.190 local terms energy: -62.983386 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: 6.281 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: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -325.296737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.296737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.296737 (E_RNA) where: Base-Base interactions energy: -210.946 where: short stacking energy: -107.841 Base-Backbone interact. energy: 1.132 local terms energy: -115.482502 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -32.814 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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -327.704298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.704298 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.008 local terms energy: -103.482905 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -310.989092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.989092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.989092 (E_RNA) where: Base-Base interactions energy: -204.423 where: short stacking energy: -97.371 Base-Backbone interact. energy: -0.252 local terms energy: -106.314650 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -275.516288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.516288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.516288 (E_RNA) where: Base-Base interactions energy: -174.075 where: short stacking energy: -92.465 Base-Backbone interact. energy: -0.019 local terms energy: -101.421752 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -26.002 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: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -284.473356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.473356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.473356 (E_RNA) where: Base-Base interactions energy: -188.712 where: short stacking energy: -79.439 Base-Backbone interact. energy: -0.028 local terms energy: -95.733264 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -26.903 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -225.289326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.289326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.289326 (E_RNA) where: Base-Base interactions energy: -146.614 where: short stacking energy: -73.935 Base-Backbone interact. energy: -0.255 local terms energy: -78.420642 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -18.713 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -227.201909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.201909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.201909 (E_RNA) where: Base-Base interactions energy: -149.431 where: short stacking energy: -64.772 Base-Backbone interact. energy: -0.204 local terms energy: -77.567069 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -10.641 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -121.626443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.626443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.626443 (E_RNA) where: Base-Base interactions energy: -61.135 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.210 local terms energy: -60.281540 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -113.695832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.695832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.695832 (E_RNA) where: Base-Base interactions energy: -50.134 where: short stacking energy: -42.176 Base-Backbone interact. energy: 0.141 local terms energy: -63.703185 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -5.605 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: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -100.838396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.838396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.838396 (E_RNA) where: Base-Base interactions energy: -46.220 where: short stacking energy: -30.575 Base-Backbone interact. energy: -0.220 local terms energy: -54.398271 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -325.266063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.266063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.266063 (E_RNA) where: Base-Base interactions energy: -224.501 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.050 local terms energy: -100.715262 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -315.001394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.001394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.001394 (E_RNA) where: Base-Base interactions energy: -212.286 where: short stacking energy: -98.482 Base-Backbone interact. energy: -0.053 local terms energy: -102.662623 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -305.598211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.598211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.598211 (E_RNA) where: Base-Base interactions energy: -199.398 where: short stacking energy: -96.799 Base-Backbone interact. energy: -0.192 local terms energy: -106.008878 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -29.675 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: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -278.440351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.440351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.440351 (E_RNA) where: Base-Base interactions energy: -189.362 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.578 local terms energy: -88.500345 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -6.825 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -299.043365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.043365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.043365 (E_RNA) where: Base-Base interactions energy: -196.700 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.002 local terms energy: -102.341445 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -29.276 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: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -229.562644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.562644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.562644 (E_RNA) where: Base-Base interactions energy: -139.601 where: short stacking energy: -78.195 Base-Backbone interact. energy: -1.257 local terms energy: -88.704184 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -193.079425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.079425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.079425 (E_RNA) where: Base-Base interactions energy: -115.255 where: short stacking energy: -45.908 Base-Backbone interact. energy: -1.161 local terms energy: -76.663190 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -1.886 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -152.155092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.155092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.155092 (E_RNA) where: Base-Base interactions energy: -86.118 where: short stacking energy: -43.235 Base-Backbone interact. energy: -0.132 local terms energy: -65.904804 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -4.461 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -113.033074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.033074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.033074 (E_RNA) where: Base-Base interactions energy: -47.228 where: short stacking energy: -39.643 Base-Backbone interact. energy: -0.166 local terms energy: -65.638557 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -104.431639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.431639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.431639 (E_RNA) where: Base-Base interactions energy: -36.956 where: short stacking energy: -35.572 Base-Backbone interact. energy: -0.077 local terms energy: -67.398185 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -344.022209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.022209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.022209 (E_RNA) where: Base-Base interactions energy: -230.916 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.007 local terms energy: -113.099100 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -29.187 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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -314.522761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.522761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.522761 (E_RNA) where: Base-Base interactions energy: -207.696 where: short stacking energy: -98.495 Base-Backbone interact. energy: -0.126 local terms energy: -106.700603 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -31.700 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -305.025988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.025988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.025988 (E_RNA) where: Base-Base interactions energy: -203.464 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.043 local terms energy: -101.518400 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -31.794 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: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -286.930777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.930777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.930777 (E_RNA) where: Base-Base interactions energy: -180.634 where: short stacking energy: -86.905 Base-Backbone interact. energy: -0.002 local terms energy: -106.294609 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -256.793096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.793096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.793096 (E_RNA) where: Base-Base interactions energy: -166.640 where: short stacking energy: -69.266 Base-Backbone interact. energy: -0.899 local terms energy: -89.254204 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -19.133 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -199.574273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.574273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.574273 (E_RNA) where: Base-Base interactions energy: -119.308 where: short stacking energy: -67.370 Base-Backbone interact. energy: -0.161 local terms energy: -80.105592 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -165.044955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.044955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.044955 (E_RNA) where: Base-Base interactions energy: -88.927 where: short stacking energy: -51.854 Base-Backbone interact. energy: 1.240 local terms energy: -77.357472 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -177.078218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.078218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.078218 (E_RNA) where: Base-Base interactions energy: -121.517 where: short stacking energy: -50.984 Base-Backbone interact. energy: -1.035 local terms energy: -54.525842 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -116.464085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.464085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.464085 (E_RNA) where: Base-Base interactions energy: -55.841 where: short stacking energy: -41.976 Base-Backbone interact. energy: -0.498 local terms energy: -60.124997 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -4.467 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -134.110315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.110315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.110315 (E_RNA) where: Base-Base interactions energy: -69.022 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.462 local terms energy: -64.625865 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -340.459134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.459134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.459134 (E_RNA) where: Base-Base interactions energy: -234.313 where: short stacking energy: -95.628 Base-Backbone interact. energy: -0.020 local terms energy: -106.125724 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -304.703810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.703810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.703810 (E_RNA) where: Base-Base interactions energy: -198.254 where: short stacking energy: -88.608 Base-Backbone interact. energy: -0.001 local terms energy: -106.448865 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -298.723230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.723230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.723230 (E_RNA) where: Base-Base interactions energy: -198.796 where: short stacking energy: -92.640 Base-Backbone interact. energy: -0.280 local terms energy: -99.647071 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -270.546484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.546484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.546484 (E_RNA) where: Base-Base interactions energy: -181.591 where: short stacking energy: -91.731 Base-Backbone interact. energy: 3.533 local terms energy: -92.488912 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -261.131602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.131602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.131602 (E_RNA) where: Base-Base interactions energy: -174.023 where: short stacking energy: -83.814 Base-Backbone interact. energy: 0.733 local terms energy: -87.841256 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -244.447785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.447785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.447785 (E_RNA) where: Base-Base interactions energy: -156.145 where: short stacking energy: -72.602 Base-Backbone interact. energy: 0.675 local terms energy: -88.977839 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -15.394 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: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -178.087720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.087720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.087720 (E_RNA) where: Base-Base interactions energy: -112.390 where: short stacking energy: -55.934 Base-Backbone interact. energy: -0.284 local terms energy: -65.413936 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -6.246 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -174.757328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.757328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.757328 (E_RNA) where: Base-Base interactions energy: -93.603 where: short stacking energy: -58.006 Base-Backbone interact. energy: -1.027 local terms energy: -80.127358 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -154.041497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.041497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.041497 (E_RNA) where: Base-Base interactions energy: -74.877 where: short stacking energy: -46.833 Base-Backbone interact. energy: 0.309 local terms energy: -79.473974 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -108.773740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.773740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.773740 (E_RNA) where: Base-Base interactions energy: -53.703 where: short stacking energy: -40.404 Base-Backbone interact. energy: 0.757 local terms energy: -55.828193 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -10.284 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -0.307 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: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -332.856997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.856997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.856997 (E_RNA) where: Base-Base interactions energy: -225.963 where: short stacking energy: -106.509 Base-Backbone interact. energy: -0.716 local terms energy: -106.178212 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -29.535 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -307.956688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.956688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.956688 (E_RNA) where: Base-Base interactions energy: -206.599 where: short stacking energy: -102.718 Base-Backbone interact. energy: -0.005 local terms energy: -101.353151 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -32.702 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: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -298.082763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.082763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.082763 (E_RNA) where: Base-Base interactions energy: -187.752 where: short stacking energy: -90.558 Base-Backbone interact. energy: -0.000 local terms energy: -110.330798 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -27.565 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: 117 Temperature: 1.050000 Total energy: -280.308648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.308648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.308648 (E_RNA) where: Base-Base interactions energy: -182.692 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.683 local terms energy: -96.933113 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -250.791200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.791200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.791200 (E_RNA) where: Base-Base interactions energy: -167.028 where: short stacking energy: -75.651 Base-Backbone interact. energy: -0.279 local terms energy: -83.484205 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -16.589 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -248.199929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.199929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.199929 (E_RNA) where: Base-Base interactions energy: -154.860 where: short stacking energy: -78.489 Base-Backbone interact. energy: -0.024 local terms energy: -93.315017 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -220.445452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.445452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.445452 (E_RNA) where: Base-Base interactions energy: -144.554 where: short stacking energy: -66.387 Base-Backbone interact. energy: -0.188 local terms energy: -75.703287 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -190.953753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.953753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.953753 (E_RNA) where: Base-Base interactions energy: -124.405 where: short stacking energy: -49.730 Base-Backbone interact. energy: -0.052 local terms energy: -66.495988 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -3.744 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -143.584396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.584396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.584396 (E_RNA) where: Base-Base interactions energy: -85.618 where: short stacking energy: -40.200 Base-Backbone interact. energy: -0.653 local terms energy: -57.313913 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -124.037766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.037766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.037766 (E_RNA) where: Base-Base interactions energy: -50.509 where: short stacking energy: -18.670 Base-Backbone interact. energy: -0.797 local terms energy: -72.731521 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: 1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -310.369942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.369942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.369942 (E_RNA) where: Base-Base interactions energy: -201.128 where: short stacking energy: -93.238 Base-Backbone interact. energy: 0.237 local terms energy: -109.478513 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -29.318 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -339.629796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.629796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.629796 (E_RNA) where: Base-Base interactions energy: -229.343 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.155 local terms energy: -110.131806 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -296.810805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.810805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.810805 (E_RNA) where: Base-Base interactions energy: -191.750 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.664 local terms energy: -104.396145 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -27.117 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -307.638752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.638752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.638752 (E_RNA) where: Base-Base interactions energy: -200.855 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.575 local terms energy: -106.208356 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -253.089986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.089986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.089986 (E_RNA) where: Base-Base interactions energy: -163.561 where: short stacking energy: -88.895 Base-Backbone interact. energy: -0.002 local terms energy: -89.526449 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -216.969536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.969536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.969536 (E_RNA) where: Base-Base interactions energy: -138.168 where: short stacking energy: -54.890 Base-Backbone interact. energy: 0.697 local terms energy: -79.498626 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -3.400 tors. eta vs tors. theta energy: -13.106 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -187.933339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.933339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.933339 (E_RNA) where: Base-Base interactions energy: -108.247 where: short stacking energy: -55.921 Base-Backbone interact. energy: -0.117 local terms energy: -79.568448 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -9.575 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -226.099259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.099259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.099259 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -72.197 Base-Backbone interact. energy: -0.139 local terms energy: -77.546675 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -158.517941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.517941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.517941 (E_RNA) where: Base-Base interactions energy: -102.806 where: short stacking energy: -46.834 Base-Backbone interact. energy: -0.292 local terms energy: -55.420487 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -0.150 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: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -104.592911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.592911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.592911 (E_RNA) where: Base-Base interactions energy: -45.006 where: short stacking energy: -45.006 Base-Backbone interact. energy: -0.233 local terms energy: -59.354403 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -6.112 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -312.573060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.573060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.573060 (E_RNA) where: Base-Base interactions energy: -202.762 where: short stacking energy: -99.062 Base-Backbone interact. energy: -0.001 local terms energy: -109.809618 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -30.071 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -325.461482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.461482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.461482 (E_RNA) where: Base-Base interactions energy: -217.166 where: short stacking energy: -105.522 Base-Backbone interact. energy: 0.326 local terms energy: -108.621097 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -33.709 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -301.476139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.476139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.476139 (E_RNA) where: Base-Base interactions energy: -199.837 where: short stacking energy: -96.580 Base-Backbone interact. energy: -1.212 local terms energy: -100.427797 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -17.122 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -303.313840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.313840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.313840 (E_RNA) where: Base-Base interactions energy: -197.061 where: short stacking energy: -97.866 Base-Backbone interact. energy: -0.108 local terms energy: -106.144723 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -32.243 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -259.285877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.285877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.285877 (E_RNA) where: Base-Base interactions energy: -171.295 where: short stacking energy: -67.649 Base-Backbone interact. energy: -1.489 local terms energy: -86.502335 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -16.688 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -216.440795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.440795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.440795 (E_RNA) where: Base-Base interactions energy: -128.454 where: short stacking energy: -69.091 Base-Backbone interact. energy: -0.705 local terms energy: -87.281517 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -14.510 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: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -234.384266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.384266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.384266 (E_RNA) where: Base-Base interactions energy: -159.927 where: short stacking energy: -71.776 Base-Backbone interact. energy: 1.372 local terms energy: -75.828672 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -13.361 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -231.101538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.101538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.101538 (E_RNA) where: Base-Base interactions energy: -147.444 where: short stacking energy: -67.937 Base-Backbone interact. energy: -1.554 local terms energy: -82.103258 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -14.118 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -180.964433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.964433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.964433 (E_RNA) where: Base-Base interactions energy: -117.729 where: short stacking energy: -50.920 Base-Backbone interact. energy: -0.067 local terms energy: -63.168624 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -113.801821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.801821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.801821 (E_RNA) where: Base-Base interactions energy: -46.248 where: short stacking energy: -35.968 Base-Backbone interact. energy: -0.044 local terms energy: -67.510127 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -3.301 tors. eta vs tors. theta energy: -5.592 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -328.875868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.875868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.875868 (E_RNA) where: Base-Base interactions energy: -221.017 where: short stacking energy: -102.839 Base-Backbone interact. energy: -1.195 local terms energy: -106.664206 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -30.690 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -302.148156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.148156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.148156 (E_RNA) where: Base-Base interactions energy: -201.147 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.014 local terms energy: -100.986972 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -32.713 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -302.538018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.538018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.538018 (E_RNA) where: Base-Base interactions energy: -198.878 where: short stacking energy: -103.942 Base-Backbone interact. energy: 0.117 local terms energy: -103.777286 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -32.063 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -287.978825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.978825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.978825 (E_RNA) where: Base-Base interactions energy: -188.873 where: short stacking energy: -78.969 Base-Backbone interact. energy: 0.629 local terms energy: -99.734406 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -17.296 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: 120 Temperature: 1.100000 Total energy: -259.677705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.677705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.677705 (E_RNA) where: Base-Base interactions energy: -165.734 where: short stacking energy: -85.168 Base-Backbone interact. energy: 2.487 local terms energy: -96.430687 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -17.766 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -222.995228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.995228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.995228 (E_RNA) where: Base-Base interactions energy: -139.112 where: short stacking energy: -66.387 Base-Backbone interact. energy: -0.926 local terms energy: -82.956680 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -225.908195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.908195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.908195 (E_RNA) where: Base-Base interactions energy: -147.171 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.524 local terms energy: -78.213128 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -19.877 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -230.916057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.916057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.916057 (E_RNA) where: Base-Base interactions energy: -147.421 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.117 local terms energy: -83.377289 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -224.171029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.171029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.171029 (E_RNA) where: Base-Base interactions energy: -143.673 where: short stacking energy: -54.481 Base-Backbone interact. energy: -0.235 local terms energy: -80.262763 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -103.143321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.143321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.143321 (E_RNA) where: Base-Base interactions energy: -39.835 where: short stacking energy: -36.303 Base-Backbone interact. energy: -0.353 local terms energy: -62.955221 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -6.307 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -328.499995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.499995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.499995 (E_RNA) where: Base-Base interactions energy: -219.538 where: short stacking energy: -89.852 Base-Backbone interact. energy: -0.592 local terms energy: -108.369374 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -29.784 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -306.989279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.989279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.989279 (E_RNA) where: Base-Base interactions energy: -200.806 where: short stacking energy: -102.279 Base-Backbone interact. energy: -0.740 local terms energy: -105.443610 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -295.748387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.748387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.748387 (E_RNA) where: Base-Base interactions energy: -193.602 where: short stacking energy: -101.210 Base-Backbone interact. energy: -0.042 local terms energy: -102.104211 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -30.829 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -254.511006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.511006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.511006 (E_RNA) where: Base-Base interactions energy: -171.808 where: short stacking energy: -78.415 Base-Backbone interact. energy: -0.089 local terms energy: -82.614694 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -278.563104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.563104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.563104 (E_RNA) where: Base-Base interactions energy: -184.428 where: short stacking energy: -80.615 Base-Backbone interact. energy: -0.141 local terms energy: -93.993408 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -28.856 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: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -227.755499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.755499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.755499 (E_RNA) where: Base-Base interactions energy: -152.447 where: short stacking energy: -65.103 Base-Backbone interact. energy: -0.498 local terms energy: -74.810212 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -13.382 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -246.495119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.495119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.495119 (E_RNA) where: Base-Base interactions energy: -158.569 where: short stacking energy: -79.346 Base-Backbone interact. energy: -0.001 local terms energy: -87.925192 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -220.399978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.399978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.399978 (E_RNA) where: Base-Base interactions energy: -147.103 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.932 local terms energy: -72.365050 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -9.374 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -217.811059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.811059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.811059 (E_RNA) where: Base-Base interactions energy: -139.960 where: short stacking energy: -66.572 Base-Backbone interact. energy: 5.805 local terms energy: -83.656360 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -10.817 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -105.209864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.209864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.209864 (E_RNA) where: Base-Base interactions energy: -38.704 where: short stacking energy: -32.484 Base-Backbone interact. energy: -0.018 local terms energy: -66.488127 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -337.777865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.777865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.777865 (E_RNA) where: Base-Base interactions energy: -228.317 where: short stacking energy: -103.827 Base-Backbone interact. energy: -1.119 local terms energy: -108.341738 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -308.335322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.335322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.335322 (E_RNA) where: Base-Base interactions energy: -198.354 where: short stacking energy: -97.510 Base-Backbone interact. energy: -0.064 local terms energy: -109.917593 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.444 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -262.709939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.709939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.709939 (E_RNA) where: Base-Base interactions energy: -165.285 where: short stacking energy: -76.564 Base-Backbone interact. energy: -0.586 local terms energy: -96.838931 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -28.601 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -300.004586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.004586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.004586 (E_RNA) where: Base-Base interactions energy: -196.752 where: short stacking energy: -88.130 Base-Backbone interact. energy: 0.240 local terms energy: -103.491939 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -26.735 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: 122 Temperature: 1.100000 Total energy: -291.994090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.994090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.994090 (E_RNA) where: Base-Base interactions energy: -185.757 where: short stacking energy: -87.990 Base-Backbone interact. energy: -0.002 local terms energy: -106.235420 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -26.349 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: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -231.506473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.506473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.506473 (E_RNA) where: Base-Base interactions energy: -145.887 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.113 local terms energy: -85.506001 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -19.533 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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -214.504714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.504714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.504714 (E_RNA) where: Base-Base interactions energy: -131.457 where: short stacking energy: -61.378 Base-Backbone interact. energy: -0.476 local terms energy: -82.570954 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -218.230717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.230717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.230717 (E_RNA) where: Base-Base interactions energy: -139.948 where: short stacking energy: -62.477 Base-Backbone interact. energy: -0.305 local terms energy: -77.977693 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -16.313 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: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -214.887703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.887703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.887703 (E_RNA) where: Base-Base interactions energy: -133.666 where: short stacking energy: -57.176 Base-Backbone interact. energy: -0.473 local terms energy: -80.748217 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -119.968088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.968088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.968088 (E_RNA) where: Base-Base interactions energy: -42.801 where: short stacking energy: -39.279 Base-Backbone interact. energy: -0.198 local terms energy: -76.968742 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -9.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -336.960154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.960154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.960154 (E_RNA) where: Base-Base interactions energy: -224.895 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.019 local terms energy: -112.045637 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -33.223 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -312.275524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.275524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.275524 (E_RNA) where: Base-Base interactions energy: -198.631 where: short stacking energy: -104.059 Base-Backbone interact. energy: -0.309 local terms energy: -113.335039 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -33.565 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -263.091271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.091271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.091271 (E_RNA) where: Base-Base interactions energy: -171.626 where: short stacking energy: -74.921 Base-Backbone interact. energy: -0.642 local terms energy: -90.823734 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -19.286 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -285.483636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.483636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.483636 (E_RNA) where: Base-Base interactions energy: -180.947 where: short stacking energy: -92.563 Base-Backbone interact. energy: -0.007 local terms energy: -104.529247 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -32.444 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -269.883937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.883937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.883937 (E_RNA) where: Base-Base interactions energy: -172.452 where: short stacking energy: -78.813 Base-Backbone interact. energy: -0.303 local terms energy: -97.128727 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -12.293 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -243.514799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.514799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.514799 (E_RNA) where: Base-Base interactions energy: -147.148 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.258 local terms energy: -96.108726 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -12.338 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -217.294709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.294709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.294709 (E_RNA) where: Base-Base interactions energy: -137.065 where: short stacking energy: -70.752 Base-Backbone interact. energy: -0.548 local terms energy: -79.682292 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -7.617 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -221.526716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.526716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.526716 (E_RNA) where: Base-Base interactions energy: -137.693 where: short stacking energy: -62.966 Base-Backbone interact. energy: -0.574 local terms energy: -83.259095 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -188.360885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.360885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.360885 (E_RNA) where: Base-Base interactions energy: -123.250 where: short stacking energy: -52.708 Base-Backbone interact. energy: 2.145 local terms energy: -67.256417 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -99.639008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.639008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.639008 (E_RNA) where: Base-Base interactions energy: -44.819 where: short stacking energy: -43.372 Base-Backbone interact. energy: -0.485 local terms energy: -54.334931 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -2.133 tors. eta vs tors. theta energy: -6.290 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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -314.408878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.408878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.408878 (E_RNA) where: Base-Base interactions energy: -213.997 where: short stacking energy: -105.500 Base-Backbone interact. energy: -0.677 local terms energy: -99.735283 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -325.459798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.459798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.459798 (E_RNA) where: Base-Base interactions energy: -217.131 where: short stacking energy: -95.586 Base-Backbone interact. energy: -0.024 local terms energy: -108.304867 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -300.008911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.008911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.008911 (E_RNA) where: Base-Base interactions energy: -199.738 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.598 local terms energy: -99.672865 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -26.286 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: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -259.761440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.761440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.761440 (E_RNA) where: Base-Base interactions energy: -166.914 where: short stacking energy: -83.881 Base-Backbone interact. energy: -0.223 local terms energy: -92.624775 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -22.086 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -244.934139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.934139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.934139 (E_RNA) where: Base-Base interactions energy: -160.906 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.794 local terms energy: -83.234579 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -13.888 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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -267.186700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.186700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.186700 (E_RNA) where: Base-Base interactions energy: -176.271 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.008 local terms energy: -90.907775 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -217.695786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.695786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.695786 (E_RNA) where: Base-Base interactions energy: -131.338 where: short stacking energy: -65.447 Base-Backbone interact. energy: -0.051 local terms energy: -86.307141 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -14.564 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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -214.635634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.635634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.635634 (E_RNA) where: Base-Base interactions energy: -139.102 where: short stacking energy: -62.105 Base-Backbone interact. energy: 0.574 local terms energy: -76.107463 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -16.176 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -185.089971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.089971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.089971 (E_RNA) where: Base-Base interactions energy: -113.707 where: short stacking energy: -53.941 Base-Backbone interact. energy: 0.113 local terms energy: -71.495526 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -94.160030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.160030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.160030 (E_RNA) where: Base-Base interactions energy: -30.128 where: short stacking energy: -27.008 Base-Backbone interact. energy: 0.079 local terms energy: -64.110849 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: 0.496 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -304.566533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.566533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.566533 (E_RNA) where: Base-Base interactions energy: -203.239 where: short stacking energy: -97.387 Base-Backbone interact. energy: -0.219 local terms energy: -101.108443 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -32.274 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: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -314.378727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.378727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.378727 (E_RNA) where: Base-Base interactions energy: -207.509 where: short stacking energy: -97.873 Base-Backbone interact. energy: -0.001 local terms energy: -106.869228 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -297.517210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.517210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.517210 (E_RNA) where: Base-Base interactions energy: -186.042 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.009 local terms energy: -111.466720 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -32.347 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -266.939916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.939916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.939916 (E_RNA) where: Base-Base interactions energy: -178.623 where: short stacking energy: -81.813 Base-Backbone interact. energy: -1.000 local terms energy: -87.317390 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -21.393 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: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -260.278446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.278446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.278446 (E_RNA) where: Base-Base interactions energy: -159.427 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.007 local terms energy: -100.844914 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -28.467 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -267.669103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.669103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.669103 (E_RNA) where: Base-Base interactions energy: -177.494 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.022 local terms energy: -90.152640 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -236.607812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.607812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.607812 (E_RNA) where: Base-Base interactions energy: -146.824 where: short stacking energy: -73.551 Base-Backbone interact. energy: 0.497 local terms energy: -90.280778 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -11.083 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -227.039820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.039820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.039820 (E_RNA) where: Base-Base interactions energy: -147.440 where: short stacking energy: -77.056 Base-Backbone interact. energy: -0.202 local terms energy: -79.397217 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -17.815 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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -181.102702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.102702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.102702 (E_RNA) where: Base-Base interactions energy: -110.315 where: short stacking energy: -48.428 Base-Backbone interact. energy: -0.287 local terms energy: -70.500414 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -6.903 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -110.744803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.744803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.744803 (E_RNA) where: Base-Base interactions energy: -45.502 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.194 local terms energy: -65.049582 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -9.366 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -326.163783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.163783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.163783 (E_RNA) where: Base-Base interactions energy: -215.814 where: short stacking energy: -93.016 Base-Backbone interact. energy: -0.296 local terms energy: -110.054429 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -28.773 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -288.651264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.651264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.651264 (E_RNA) where: Base-Base interactions energy: -194.602 where: short stacking energy: -79.949 Base-Backbone interact. energy: -0.031 local terms energy: -94.018122 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -307.070574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.070574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.070574 (E_RNA) where: Base-Base interactions energy: -199.693 where: short stacking energy: -95.701 Base-Backbone interact. energy: -0.447 local terms energy: -106.930803 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -31.462 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: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -263.765854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.765854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.765854 (E_RNA) where: Base-Base interactions energy: -166.671 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.185 local terms energy: -96.910397 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -17.235 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -276.542413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.542413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.542413 (E_RNA) where: Base-Base interactions energy: -175.465 where: short stacking energy: -86.373 Base-Backbone interact. energy: -0.302 local terms energy: -100.774529 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -241.647757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.647757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.647757 (E_RNA) where: Base-Base interactions energy: -155.016 where: short stacking energy: -75.533 Base-Backbone interact. energy: -0.095 local terms energy: -86.537075 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -233.222982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.222982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.222982 (E_RNA) where: Base-Base interactions energy: -137.894 where: short stacking energy: -68.988 Base-Backbone interact. energy: -0.020 local terms energy: -95.308945 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -207.159529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.159529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.159529 (E_RNA) where: Base-Base interactions energy: -124.977 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.159 local terms energy: -82.023285 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -15.691 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: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -154.116937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.116937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.116937 (E_RNA) where: Base-Base interactions energy: -86.151 where: short stacking energy: -49.917 Base-Backbone interact. energy: -0.295 local terms energy: -67.670641 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -100.349943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.349943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.349943 (E_RNA) where: Base-Base interactions energy: -38.129 where: short stacking energy: -34.864 Base-Backbone interact. energy: -0.636 local terms energy: -61.584761 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -3.779 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -326.616794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.616794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.616794 (E_RNA) where: Base-Base interactions energy: -217.168 where: short stacking energy: -104.178 Base-Backbone interact. energy: 1.598 local terms energy: -111.046490 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -31.131 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -307.484133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.484133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.484133 (E_RNA) where: Base-Base interactions energy: -194.503 where: short stacking energy: -90.314 Base-Backbone interact. energy: -0.347 local terms energy: -112.634134 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -287.698370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.698370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.698370 (E_RNA) where: Base-Base interactions energy: -191.949 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.009 local terms energy: -95.740193 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -28.013 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -289.599273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.599273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.599273 (E_RNA) where: Base-Base interactions energy: -191.256 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.039 local terms energy: -98.304039 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -27.027 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: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -251.315170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.315170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.315170 (E_RNA) where: Base-Base interactions energy: -153.203 where: short stacking energy: -73.318 Base-Backbone interact. energy: 0.116 local terms energy: -98.228711 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -19.461 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: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -241.952291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.952291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.952291 (E_RNA) where: Base-Base interactions energy: -156.513 where: short stacking energy: -77.602 Base-Backbone interact. energy: -0.189 local terms energy: -85.250033 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -21.810 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -215.804831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.804831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.804831 (E_RNA) where: Base-Base interactions energy: -144.147 where: short stacking energy: -69.753 Base-Backbone interact. energy: -0.817 local terms energy: -70.840648 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -16.118 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: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -182.018729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.018729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.018729 (E_RNA) where: Base-Base interactions energy: -104.666 where: short stacking energy: -49.933 Base-Backbone interact. energy: -1.041 local terms energy: -76.311985 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -9.648 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: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -169.276230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.276230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.276230 (E_RNA) where: Base-Base interactions energy: -93.915 where: short stacking energy: -50.160 Base-Backbone interact. energy: -0.826 local terms energy: -74.535090 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -5.041 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: 127 Temperature: 1.350000 Total energy: -107.196010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.196010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.196010 (E_RNA) where: Base-Base interactions energy: -36.153 where: short stacking energy: -36.153 Base-Backbone interact. energy: -0.003 local terms energy: -71.039697 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -336.745288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.745288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.745288 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.027 local terms energy: -117.424577 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -33.681 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -308.948774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.948774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.948774 (E_RNA) where: Base-Base interactions energy: -204.385 where: short stacking energy: -99.795 Base-Backbone interact. energy: -0.528 local terms energy: -104.036265 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -31.558 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: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -313.619863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.619863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.619863 (E_RNA) where: Base-Base interactions energy: -194.647 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.790 local terms energy: -118.182292 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -32.109 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: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -287.098155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.098155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.098155 (E_RNA) where: Base-Base interactions energy: -180.723 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.016 local terms energy: -106.358911 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -26.260 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -249.383534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.383534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.383534 (E_RNA) where: Base-Base interactions energy: -162.858 where: short stacking energy: -70.223 Base-Backbone interact. energy: -1.230 local terms energy: -85.295885 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -15.729 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -248.232664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.232664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.232664 (E_RNA) where: Base-Base interactions energy: -152.275 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.772 local terms energy: -95.185193 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -193.238673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.238673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.238673 (E_RNA) where: Base-Base interactions energy: -111.243 where: short stacking energy: -55.766 Base-Backbone interact. energy: -0.008 local terms energy: -81.987669 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -12.132 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: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -179.480749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.480749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.480749 (E_RNA) where: Base-Base interactions energy: -112.361 where: short stacking energy: -40.041 Base-Backbone interact. energy: -0.138 local terms energy: -66.981973 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -2.703 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -153.095684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.095684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.095684 (E_RNA) where: Base-Base interactions energy: -90.239 where: short stacking energy: -46.109 Base-Backbone interact. energy: 0.866 local terms energy: -63.722471 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -5.254 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: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -97.632513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.632513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.632513 (E_RNA) where: Base-Base interactions energy: -34.518 where: short stacking energy: -32.136 Base-Backbone interact. energy: -0.349 local terms energy: -62.765416 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -2.028 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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -338.316001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.316001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.316001 (E_RNA) where: Base-Base interactions energy: -226.798 where: short stacking energy: -103.677 Base-Backbone interact. energy: -0.386 local terms energy: -111.132636 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -32.249 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -312.258472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.258472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.258472 (E_RNA) where: Base-Base interactions energy: -202.158 where: short stacking energy: -95.917 Base-Backbone interact. energy: -0.090 local terms energy: -110.010359 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -28.354 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -300.775282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.775282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.775282 (E_RNA) where: Base-Base interactions energy: -206.646 where: short stacking energy: -90.776 Base-Backbone interact. energy: -0.111 local terms energy: -94.018264 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -29.899 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -295.677529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.677529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.677529 (E_RNA) where: Base-Base interactions energy: -189.255 where: short stacking energy: -97.483 Base-Backbone interact. energy: -0.357 local terms energy: -106.065126 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -30.573 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -255.477782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.477782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.477782 (E_RNA) where: Base-Base interactions energy: -161.929 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.228 local terms energy: -93.320475 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -21.520 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -228.399827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.399827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.399827 (E_RNA) where: Base-Base interactions energy: -146.581 where: short stacking energy: -72.328 Base-Backbone interact. energy: 0.258 local terms energy: -82.076478 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -3.189 tors. eta vs tors. theta energy: -17.643 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: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -236.745407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.745407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.745407 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.842 local terms energy: -93.280194 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -22.631 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -157.138223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.138223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.138223 (E_RNA) where: Base-Base interactions energy: -83.554 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.432 local terms energy: -73.152709 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -168.284417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.284417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.284417 (E_RNA) where: Base-Base interactions energy: -90.685 where: short stacking energy: -47.054 Base-Backbone interact. energy: -0.151 local terms energy: -77.448412 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -7.440 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: 129 Temperature: 1.350000 Total energy: -110.557586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.557586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.557586 (E_RNA) where: Base-Base interactions energy: -49.128 where: short stacking energy: -40.626 Base-Backbone interact. energy: 0.032 local terms energy: -61.461964 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -338.507934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.507934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.507934 (E_RNA) where: Base-Base interactions energy: -227.801 where: short stacking energy: -102.715 Base-Backbone interact. energy: 0.723 local terms energy: -111.430196 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -30.961 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -313.814871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.814871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.814871 (E_RNA) where: Base-Base interactions energy: -205.475 where: short stacking energy: -100.937 Base-Backbone interact. energy: -0.155 local terms energy: -108.185512 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -26.150 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: 130 Temperature: 1.000000 Total energy: -306.714727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.714727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.714727 (E_RNA) where: Base-Base interactions energy: -200.011 where: short stacking energy: -100.293 Base-Backbone interact. energy: -0.091 local terms energy: -106.613231 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -29.769 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -290.625244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.625244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.625244 (E_RNA) where: Base-Base interactions energy: -180.509 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.075 local terms energy: -110.041347 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -253.657405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.657405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.657405 (E_RNA) where: Base-Base interactions energy: -155.081 where: short stacking energy: -78.216 Base-Backbone interact. energy: -0.581 local terms energy: -97.995127 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -198.966352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.966352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.966352 (E_RNA) where: Base-Base interactions energy: -112.256 where: short stacking energy: -56.064 Base-Backbone interact. energy: -0.120 local terms energy: -86.589766 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -14.962 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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -226.684342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.684342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.684342 (E_RNA) where: Base-Base interactions energy: -143.867 where: short stacking energy: -66.548 Base-Backbone interact. energy: -0.497 local terms energy: -82.320058 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -161.114223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.114223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.114223 (E_RNA) where: Base-Base interactions energy: -85.699 where: short stacking energy: -40.694 Base-Backbone interact. energy: 0.880 local terms energy: -76.295209 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -5.354 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -128.458317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.458317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.458317 (E_RNA) where: Base-Base interactions energy: -73.338 where: short stacking energy: -50.411 Base-Backbone interact. energy: 1.971 local terms energy: -57.091594 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -2.803 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -109.887008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.887008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.887008 (E_RNA) where: Base-Base interactions energy: -38.512 where: short stacking energy: -36.040 Base-Backbone interact. energy: -0.772 local terms energy: -70.603516 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -5.912 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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -327.958076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.958076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.958076 (E_RNA) where: Base-Base interactions energy: -216.677 where: short stacking energy: -102.774 Base-Backbone interact. energy: -0.075 local terms energy: -111.205720 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -32.255 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: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -307.897212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.897212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.897212 (E_RNA) where: Base-Base interactions energy: -204.922 where: short stacking energy: -98.965 Base-Backbone interact. energy: -0.001 local terms energy: -102.974835 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -29.801 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -285.858033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.858033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.858033 (E_RNA) where: Base-Base interactions energy: -184.616 where: short stacking energy: -87.891 Base-Backbone interact. energy: -0.032 local terms energy: -101.209632 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -26.529 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -280.380161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.380161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.380161 (E_RNA) where: Base-Base interactions energy: -185.970 where: short stacking energy: -97.670 Base-Backbone interact. energy: 0.666 local terms energy: -95.075707 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -27.435 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -263.194028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.194028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.194028 (E_RNA) where: Base-Base interactions energy: -159.309 where: short stacking energy: -86.281 Base-Backbone interact. energy: -0.294 local terms energy: -103.590558 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -25.781 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -239.081205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.081205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.081205 (E_RNA) where: Base-Base interactions energy: -148.166 where: short stacking energy: -60.668 Base-Backbone interact. energy: -0.192 local terms energy: -90.723349 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -14.579 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -214.445858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.445858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.445858 (E_RNA) where: Base-Base interactions energy: -135.093 where: short stacking energy: -65.716 Base-Backbone interact. energy: -0.221 local terms energy: -79.131553 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -166.506665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.506665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.506665 (E_RNA) where: Base-Base interactions energy: -98.128 where: short stacking energy: -53.527 Base-Backbone interact. energy: -0.312 local terms energy: -68.066286 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -105.027853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.027853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.027853 (E_RNA) where: Base-Base interactions energy: -41.452 where: short stacking energy: -38.610 Base-Backbone interact. energy: -0.069 local terms energy: -63.506430 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -1.380 tors. eta vs tors. theta energy: -8.432 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -104.383108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.383108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.383108 (E_RNA) where: Base-Base interactions energy: -37.895 where: short stacking energy: -33.836 Base-Backbone interact. energy: -0.278 local terms energy: -66.210450 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -337.863772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.863772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.863772 (E_RNA) where: Base-Base interactions energy: -226.146 where: short stacking energy: -104.295 Base-Backbone interact. energy: -0.633 local terms energy: -111.085175 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -31.355 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: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -304.386069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.386069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.386069 (E_RNA) where: Base-Base interactions energy: -196.347 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.417 local terms energy: -107.622576 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -30.484 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -292.395055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.395055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.395055 (E_RNA) where: Base-Base interactions energy: -189.662 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.020 local terms energy: -102.712937 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -28.379 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: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -287.879752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.879752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.879752 (E_RNA) where: Base-Base interactions energy: -192.309 where: short stacking energy: -100.914 Base-Backbone interact. energy: -0.236 local terms energy: -95.334597 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -29.419 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -243.135170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.135170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.135170 (E_RNA) where: Base-Base interactions energy: -150.088 where: short stacking energy: -78.161 Base-Backbone interact. energy: -0.948 local terms energy: -92.099524 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -18.068 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: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -237.718587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.718587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.718587 (E_RNA) where: Base-Base interactions energy: -152.322 where: short stacking energy: -66.438 Base-Backbone interact. energy: -0.289 local terms energy: -85.107314 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -178.294711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.294711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.294711 (E_RNA) where: Base-Base interactions energy: -99.488 where: short stacking energy: -55.690 Base-Backbone interact. energy: -0.299 local terms energy: -78.507520 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -9.168 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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -222.316259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.316259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.316259 (E_RNA) where: Base-Base interactions energy: -145.866 where: short stacking energy: -68.578 Base-Backbone interact. energy: 0.048 local terms energy: -76.497489 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -12.404 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: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -138.878062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.878062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.878062 (E_RNA) where: Base-Base interactions energy: -68.437 where: short stacking energy: -47.115 Base-Backbone interact. energy: -0.737 local terms energy: -69.703756 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -100.345188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.345188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.345188 (E_RNA) where: Base-Base interactions energy: -45.543 where: short stacking energy: -41.562 Base-Backbone interact. energy: -0.345 local terms energy: -54.457812 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -11.273 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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -338.583136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.583136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.583136 (E_RNA) where: Base-Base interactions energy: -221.313 where: short stacking energy: -90.936 Base-Backbone interact. energy: -0.118 local terms energy: -117.151913 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -314.360416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.360416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.360416 (E_RNA) where: Base-Base interactions energy: -203.586 where: short stacking energy: -90.548 Base-Backbone interact. energy: -1.627 local terms energy: -109.147309 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -27.903 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: 133 Temperature: 1.000000 Total energy: -320.661427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.661427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.661427 (E_RNA) where: Base-Base interactions energy: -215.817 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.022 local terms energy: -104.822294 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -31.427 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -290.142571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.142571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.142571 (E_RNA) where: Base-Base interactions energy: -190.943 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.018 local terms energy: -99.181613 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -14.796 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: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -243.003967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.003967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.003967 (E_RNA) where: Base-Base interactions energy: -158.343 where: short stacking energy: -85.900 Base-Backbone interact. energy: -0.106 local terms energy: -84.554400 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -8.131 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -196.933169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.933169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.933169 (E_RNA) where: Base-Base interactions energy: -115.618 where: short stacking energy: -68.086 Base-Backbone interact. energy: 0.163 local terms energy: -81.478247 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -13.562 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -235.950584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.950584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.950584 (E_RNA) where: Base-Base interactions energy: -139.759 where: short stacking energy: -65.062 Base-Backbone interact. energy: -0.722 local terms energy: -95.469568 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -23.259 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -184.749857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.749857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.749857 (E_RNA) where: Base-Base interactions energy: -115.839 where: short stacking energy: -45.181 Base-Backbone interact. energy: -0.527 local terms energy: -68.384258 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -7.492 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: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -107.400902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.400902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.400902 (E_RNA) where: Base-Base interactions energy: -44.342 where: short stacking energy: -43.225 Base-Backbone interact. energy: -0.411 local terms energy: -62.647705 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -3.592 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -85.480734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.480734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.480734 (E_RNA) where: Base-Base interactions energy: -39.501 where: short stacking energy: -30.679 Base-Backbone interact. energy: 0.415 local terms energy: -46.394936 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: 7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -336.513797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.513797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.513797 (E_RNA) where: Base-Base interactions energy: -228.358 where: short stacking energy: -95.311 Base-Backbone interact. energy: 0.867 local terms energy: -109.022739 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -29.948 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -295.927510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.927510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.927510 (E_RNA) where: Base-Base interactions energy: -184.099 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.383 local terms energy: -111.445042 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -301.112717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.112717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.112717 (E_RNA) where: Base-Base interactions energy: -188.423 where: short stacking energy: -84.085 Base-Backbone interact. energy: -0.665 local terms energy: -112.024975 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -29.265 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -280.585889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.585889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.585889 (E_RNA) where: Base-Base interactions energy: -175.255 where: short stacking energy: -82.056 Base-Backbone interact. energy: -0.087 local terms energy: -105.243928 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -26.065 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -223.329539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.329539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.329539 (E_RNA) where: Base-Base interactions energy: -136.071 where: short stacking energy: -78.954 Base-Backbone interact. energy: -0.017 local terms energy: -87.241471 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -22.413 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -246.743737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.743737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.743737 (E_RNA) where: Base-Base interactions energy: -147.833 where: short stacking energy: -85.445 Base-Backbone interact. energy: -0.026 local terms energy: -98.885055 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -252.013613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.013613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.013613 (E_RNA) where: Base-Base interactions energy: -169.344 where: short stacking energy: -83.916 Base-Backbone interact. energy: 0.719 local terms energy: -83.388551 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -17.963 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -165.522223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.522223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.522223 (E_RNA) where: Base-Base interactions energy: -78.241 where: short stacking energy: -47.100 Base-Backbone interact. energy: 0.046 local terms energy: -87.326804 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -10.188 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: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -104.019748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.019748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.019748 (E_RNA) where: Base-Base interactions energy: -47.075 where: short stacking energy: -27.275 Base-Backbone interact. energy: 0.302 local terms energy: -57.246126 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: 5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -133.243271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.243271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.243271 (E_RNA) where: Base-Base interactions energy: -73.123 where: short stacking energy: -29.302 Base-Backbone interact. energy: -1.627 local terms energy: -58.492709 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -4.647 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -332.827207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.827207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.827207 (E_RNA) where: Base-Base interactions energy: -227.984 where: short stacking energy: -99.507 Base-Backbone interact. energy: -0.054 local terms energy: -104.789656 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -317.949104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.949104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.949104 (E_RNA) where: Base-Base interactions energy: -216.086 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.045 local terms energy: -101.817539 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -303.850662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.850662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.850662 (E_RNA) where: Base-Base interactions energy: -197.890 where: short stacking energy: -95.924 Base-Backbone interact. energy: -0.935 local terms energy: -105.025211 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -294.405408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.405408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.405408 (E_RNA) where: Base-Base interactions energy: -191.746 where: short stacking energy: -98.325 Base-Backbone interact. energy: 0.584 local terms energy: -103.243432 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -32.484 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -222.750008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.750008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.750008 (E_RNA) where: Base-Base interactions energy: -130.017 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.163 local terms energy: -92.570309 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -18.672 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: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -247.241320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.241320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.241320 (E_RNA) where: Base-Base interactions energy: -154.005 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.634 local terms energy: -92.602928 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -18.510 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -220.961976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.961976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.961976 (E_RNA) where: Base-Base interactions energy: -145.978 where: short stacking energy: -76.303 Base-Backbone interact. energy: -0.145 local terms energy: -74.839016 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -157.713409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.713409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.713409 (E_RNA) where: Base-Base interactions energy: -87.106 where: short stacking energy: -48.867 Base-Backbone interact. energy: -0.133 local terms energy: -70.474126 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -9.029 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: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -104.938112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.938112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.938112 (E_RNA) where: Base-Base interactions energy: -44.036 where: short stacking energy: -28.662 Base-Backbone interact. energy: -0.070 local terms energy: -60.832112 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -2.038 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: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -97.356362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.356362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.356362 (E_RNA) where: Base-Base interactions energy: -36.779 where: short stacking energy: -20.635 Base-Backbone interact. energy: -0.728 local terms energy: -59.849146 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: 3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -332.743157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.743157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.743157 (E_RNA) where: Base-Base interactions energy: -221.047 where: short stacking energy: -98.807 Base-Backbone interact. energy: -0.423 local terms energy: -111.273295 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -29.386 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: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -312.472517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.472517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.472517 (E_RNA) where: Base-Base interactions energy: -200.347 where: short stacking energy: -97.870 Base-Backbone interact. energy: -0.466 local terms energy: -111.658977 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -32.145 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -306.687124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.687124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.687124 (E_RNA) where: Base-Base interactions energy: -200.919 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.186 local terms energy: -105.581564 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -30.285 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: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -302.191077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.191077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.191077 (E_RNA) where: Base-Base interactions energy: -202.428 where: short stacking energy: -98.562 Base-Backbone interact. energy: -0.398 local terms energy: -99.365935 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -30.650 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -253.068830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.068830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.068830 (E_RNA) where: Base-Base interactions energy: -158.289 where: short stacking energy: -81.195 Base-Backbone interact. energy: -0.017 local terms energy: -94.763172 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -22.794 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -206.669045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.669045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.669045 (E_RNA) where: Base-Base interactions energy: -123.744 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.883 local terms energy: -82.041884 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -12.616 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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -240.911607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.911607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.911607 (E_RNA) where: Base-Base interactions energy: -156.687 where: short stacking energy: -73.247 Base-Backbone interact. energy: -0.130 local terms energy: -84.094373 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -12.580 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: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -124.179828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.179828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.179828 (E_RNA) where: Base-Base interactions energy: -52.895 where: short stacking energy: -47.244 Base-Backbone interact. energy: -0.047 local terms energy: -71.237586 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -7.004 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: 136 Temperature: 1.300000 Total energy: -104.052891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.052891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.052891 (E_RNA) where: Base-Base interactions energy: -37.186 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.260 local terms energy: -66.606582 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -14.222 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -109.569486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.569486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.569486 (E_RNA) where: Base-Base interactions energy: -47.253 where: short stacking energy: -27.889 Base-Backbone interact. energy: -0.116 local terms energy: -62.200738 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -10.855 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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -325.343674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.343674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.343674 (E_RNA) where: Base-Base interactions energy: -221.734 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.202 local terms energy: -103.407488 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -29.144 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -317.390365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.390365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.390365 (E_RNA) where: Base-Base interactions energy: -205.820 where: short stacking energy: -102.170 Base-Backbone interact. energy: -0.703 local terms energy: -110.867399 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -32.627 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -305.945788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.945788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.945788 (E_RNA) where: Base-Base interactions energy: -199.412 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.001 local terms energy: -106.533321 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -33.447 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -303.295210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.295210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.295210 (E_RNA) where: Base-Base interactions energy: -203.227 where: short stacking energy: -95.026 Base-Backbone interact. energy: 0.089 local terms energy: -100.157544 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -31.243 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: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -246.084936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.084936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.084936 (E_RNA) where: Base-Base interactions energy: -161.398 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.308 local terms energy: -84.379162 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -13.240 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: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -238.889632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.889632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.889632 (E_RNA) where: Base-Base interactions energy: -143.766 where: short stacking energy: -70.287 Base-Backbone interact. energy: -0.115 local terms energy: -95.009325 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -25.205 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -196.238537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.238537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.238537 (E_RNA) where: Base-Base interactions energy: -128.110 where: short stacking energy: -44.491 Base-Backbone interact. energy: -0.340 local terms energy: -67.788473 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -5.946 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: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -134.617385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.617385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.617385 (E_RNA) where: Base-Base interactions energy: -58.232 where: short stacking energy: -49.895 Base-Backbone interact. energy: 2.772 local terms energy: -79.157946 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -7.949 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -103.742336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.742336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.742336 (E_RNA) where: Base-Base interactions energy: -31.332 where: short stacking energy: -30.421 Base-Backbone interact. energy: 0.773 local terms energy: -73.183245 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -4.984 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -102.429325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.429325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.429325 (E_RNA) where: Base-Base interactions energy: -44.600 where: short stacking energy: -30.890 Base-Backbone interact. energy: 1.267 local terms energy: -59.095930 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: 0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -338.286256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.286256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.286256 (E_RNA) where: Base-Base interactions energy: -232.314 where: short stacking energy: -96.060 Base-Backbone interact. energy: -0.585 local terms energy: -105.387543 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -29.330 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -323.675076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.675076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.675076 (E_RNA) where: Base-Base interactions energy: -207.861 where: short stacking energy: -96.996 Base-Backbone interact. energy: -0.231 local terms energy: -115.582912 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -303.546006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.546006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.546006 (E_RNA) where: Base-Base interactions energy: -195.003 where: short stacking energy: -88.275 Base-Backbone interact. energy: -0.946 local terms energy: -107.596810 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -292.568971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.568971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.568971 (E_RNA) where: Base-Base interactions energy: -195.892 where: short stacking energy: -92.531 Base-Backbone interact. energy: -0.578 local terms energy: -96.099186 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -26.180 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -254.278697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.278697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.278697 (E_RNA) where: Base-Base interactions energy: -161.065 where: short stacking energy: -87.817 Base-Backbone interact. energy: -1.021 local terms energy: -92.192734 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -261.615433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.615433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.615433 (E_RNA) where: Base-Base interactions energy: -164.082 where: short stacking energy: -82.553 Base-Backbone interact. energy: -0.352 local terms energy: -97.181056 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -14.701 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -210.664250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.664250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.664250 (E_RNA) where: Base-Base interactions energy: -125.698 where: short stacking energy: -58.264 Base-Backbone interact. energy: -0.094 local terms energy: -84.872762 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -15.791 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -120.522513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.522513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.522513 (E_RNA) where: Base-Base interactions energy: -50.857 where: short stacking energy: -34.458 Base-Backbone interact. energy: -0.168 local terms energy: -69.496712 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: 2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -119.557401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.557401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.557401 (E_RNA) where: Base-Base interactions energy: -53.705 where: short stacking energy: -31.281 Base-Backbone interact. energy: -0.261 local terms energy: -65.591905 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -2.380 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: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -101.385899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.385899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.385899 (E_RNA) where: Base-Base interactions energy: -33.730 where: short stacking energy: -29.374 Base-Backbone interact. energy: -0.328 local terms energy: -67.327971 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -332.197479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.197479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.197479 (E_RNA) where: Base-Base interactions energy: -227.387 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.876 local terms energy: -103.934479 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -28.005 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -321.246112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.246112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.246112 (E_RNA) where: Base-Base interactions energy: -211.628 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.014 local terms energy: -109.603568 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -31.555 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -304.237832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.237832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.237832 (E_RNA) where: Base-Base interactions energy: -203.133 where: short stacking energy: -96.888 Base-Backbone interact. energy: -1.057 local terms energy: -100.047141 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -28.059 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: 139 Temperature: 1.050000 Total energy: -271.926745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.926745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.926745 (E_RNA) where: Base-Base interactions energy: -170.521 where: short stacking energy: -90.950 Base-Backbone interact. energy: -0.454 local terms energy: -100.951913 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.917 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: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -279.078134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.078134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.078134 (E_RNA) where: Base-Base interactions energy: -179.508 where: short stacking energy: -93.781 Base-Backbone interact. energy: -0.682 local terms energy: -98.888382 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -249.430156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.430156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.430156 (E_RNA) where: Base-Base interactions energy: -160.324 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.046 local terms energy: -89.059935 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -22.141 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: 139 Temperature: 1.200000 Total energy: -179.148079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.148079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.148079 (E_RNA) where: Base-Base interactions energy: -100.702 where: short stacking energy: -46.011 Base-Backbone interact. energy: -1.154 local terms energy: -77.291748 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -122.615531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.615531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.615531 (E_RNA) where: Base-Base interactions energy: -53.501 where: short stacking energy: -42.642 Base-Backbone interact. energy: -0.428 local terms energy: -68.687092 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -1.609 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: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -101.130882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.130882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.130882 (E_RNA) where: Base-Base interactions energy: -33.687 where: short stacking energy: -26.254 Base-Backbone interact. energy: -0.823 local terms energy: -66.621047 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -0.002 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -113.691665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.691665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.691665 (E_RNA) where: Base-Base interactions energy: -51.546 where: short stacking energy: -35.627 Base-Backbone interact. energy: -0.294 local terms energy: -61.851952 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -325.842054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.842054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.842054 (E_RNA) where: Base-Base interactions energy: -234.009 where: short stacking energy: -85.469 Base-Backbone interact. energy: -0.077 local terms energy: -91.755788 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -24.971 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -313.968030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.968030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.968030 (E_RNA) where: Base-Base interactions energy: -203.731 where: short stacking energy: -97.344 Base-Backbone interact. energy: -0.787 local terms energy: -109.450653 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -32.785 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -311.568689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.568689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.568689 (E_RNA) where: Base-Base interactions energy: -203.329 where: short stacking energy: -101.326 Base-Backbone interact. energy: -0.789 local terms energy: -107.450310 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -261.250460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.250460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.250460 (E_RNA) where: Base-Base interactions energy: -158.696 where: short stacking energy: -81.300 Base-Backbone interact. energy: -0.309 local terms energy: -102.245740 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -21.981 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: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -272.105146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.105146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.105146 (E_RNA) where: Base-Base interactions energy: -175.503 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.432 local terms energy: -96.169734 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -15.934 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: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -233.257513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.257513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.257513 (E_RNA) where: Base-Base interactions energy: -148.255 where: short stacking energy: -67.912 Base-Backbone interact. energy: 2.670 local terms energy: -87.672986 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -181.252116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.252116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.252116 (E_RNA) where: Base-Base interactions energy: -109.277 where: short stacking energy: -51.721 Base-Backbone interact. energy: -0.163 local terms energy: -71.812101 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -10.589 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -114.671449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.671449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.671449 (E_RNA) where: Base-Base interactions energy: -42.008 where: short stacking energy: -42.008 Base-Backbone interact. energy: -0.222 local terms energy: -72.441057 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -114.179367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.179367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.179367 (E_RNA) where: Base-Base interactions energy: -42.273 where: short stacking energy: -33.761 Base-Backbone interact. energy: -0.190 local terms energy: -71.716351 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -2.896 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: 140 Temperature: 1.350000 Total energy: -107.611141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.611141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.611141 (E_RNA) where: Base-Base interactions energy: -40.924 where: short stacking energy: -40.924 Base-Backbone interact. energy: -0.044 local terms energy: -66.642906 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -5.077 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -322.942922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.942922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.942922 (E_RNA) where: Base-Base interactions energy: -209.771 where: short stacking energy: -93.244 Base-Backbone interact. energy: -0.954 local terms energy: -112.218358 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -313.218401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.218401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.218401 (E_RNA) where: Base-Base interactions energy: -205.254 where: short stacking energy: -94.294 Base-Backbone interact. energy: -0.319 local terms energy: -107.645197 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -300.966629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.966629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.966629 (E_RNA) where: Base-Base interactions energy: -200.340 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.464 local terms energy: -100.162839 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -29.672 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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -295.043678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.043678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.043678 (E_RNA) where: Base-Base interactions energy: -199.464 where: short stacking energy: -80.771 Base-Backbone interact. energy: -0.667 local terms energy: -94.913275 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -248.939093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.939093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.939093 (E_RNA) where: Base-Base interactions energy: -157.389 where: short stacking energy: -81.889 Base-Backbone interact. energy: -0.277 local terms energy: -91.273097 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -23.696 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: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -244.245263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.245263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.245263 (E_RNA) where: Base-Base interactions energy: -147.587 where: short stacking energy: -70.128 Base-Backbone interact. energy: -0.421 local terms energy: -96.237233 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -19.798 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -176.522807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.522807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.522807 (E_RNA) where: Base-Base interactions energy: -100.767 where: short stacking energy: -49.702 Base-Backbone interact. energy: -0.232 local terms energy: -75.523831 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -117.473255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.473255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.473255 (E_RNA) where: Base-Base interactions energy: -45.220 where: short stacking energy: -43.225 Base-Backbone interact. energy: -0.040 local terms energy: -72.213586 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -109.266667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.266667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.266667 (E_RNA) where: Base-Base interactions energy: -49.067 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.715 local terms energy: -59.484610 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -4.606 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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -101.342148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.342148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.342148 (E_RNA) where: Base-Base interactions energy: -42.715 where: short stacking energy: -42.715 Base-Backbone interact. energy: 0.719 local terms energy: -59.346465 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -10.703 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: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -320.077300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.077300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.077300 (E_RNA) where: Base-Base interactions energy: -208.757 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.003 local terms energy: -111.317181 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -30.083 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -333.891116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.891116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.891116 (E_RNA) where: Base-Base interactions energy: -223.443 where: short stacking energy: -97.166 Base-Backbone interact. energy: -0.070 local terms energy: -110.377908 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -282.817729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.817729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.817729 (E_RNA) where: Base-Base interactions energy: -191.817 where: short stacking energy: -83.734 Base-Backbone interact. energy: 0.555 local terms energy: -91.555570 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -23.500 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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -299.381672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.381672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.381672 (E_RNA) where: Base-Base interactions energy: -197.103 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.001 local terms energy: -102.276848 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -262.630163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.630163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.630163 (E_RNA) where: Base-Base interactions energy: -167.540 where: short stacking energy: -83.032 Base-Backbone interact. energy: -0.302 local terms energy: -94.788239 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.525 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -241.756305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.756305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.756305 (E_RNA) where: Base-Base interactions energy: -149.847 where: short stacking energy: -73.965 Base-Backbone interact. energy: 1.764 local terms energy: -93.672812 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -11.331 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -196.125343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.125343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.125343 (E_RNA) where: Base-Base interactions energy: -115.490 where: short stacking energy: -55.338 Base-Backbone interact. energy: 1.281 local terms energy: -81.916193 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -148.505138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.505138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.505138 (E_RNA) where: Base-Base interactions energy: -82.361 where: short stacking energy: -58.995 Base-Backbone interact. energy: -0.051 local terms energy: -66.092351 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -1.399 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -120.716311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.716311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.716311 (E_RNA) where: Base-Base interactions energy: -52.148 where: short stacking energy: -39.488 Base-Backbone interact. energy: -0.145 local terms energy: -68.424121 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -9.055 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -97.123527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.123527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.123527 (E_RNA) where: Base-Base interactions energy: -28.158 where: short stacking energy: -26.523 Base-Backbone interact. energy: -0.058 local terms energy: -68.907738 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -10.009 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: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -327.766841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.766841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.766841 (E_RNA) where: Base-Base interactions energy: -212.738 where: short stacking energy: -111.615 Base-Backbone interact. energy: -0.269 local terms energy: -114.759736 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -339.208102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.208102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.208102 (E_RNA) where: Base-Base interactions energy: -225.892 where: short stacking energy: -95.429 Base-Backbone interact. energy: -0.303 local terms energy: -113.012927 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -296.020266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.020266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.020266 (E_RNA) where: Base-Base interactions energy: -194.357 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.006 local terms energy: -101.656972 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -26.541 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: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -299.547324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.547324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.547324 (E_RNA) where: Base-Base interactions energy: -199.948 where: short stacking energy: -95.409 Base-Backbone interact. energy: -0.014 local terms energy: -99.584863 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -15.494 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -245.785969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.785969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.785969 (E_RNA) where: Base-Base interactions energy: -158.486 where: short stacking energy: -80.432 Base-Backbone interact. energy: -0.446 local terms energy: -86.854345 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -9.141 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -188.598120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.598120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.598120 (E_RNA) where: Base-Base interactions energy: -108.088 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.199 local terms energy: -80.310377 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -226.944651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.944651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.944651 (E_RNA) where: Base-Base interactions energy: -150.346 where: short stacking energy: -72.598 Base-Backbone interact. energy: -0.025 local terms energy: -76.573486 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -13.896 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: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -124.981836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.981836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.981836 (E_RNA) where: Base-Base interactions energy: -48.996 where: short stacking energy: -39.402 Base-Backbone interact. energy: 0.378 local terms energy: -76.363708 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -126.086503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.086503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.086503 (E_RNA) where: Base-Base interactions energy: -47.172 where: short stacking energy: -35.322 Base-Backbone interact. energy: -0.332 local terms energy: -78.582254 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -8.232 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -105.563412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.563412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.563412 (E_RNA) where: Base-Base interactions energy: -40.484 where: short stacking energy: -23.231 Base-Backbone interact. energy: 0.305 local terms energy: -65.384311 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -7.804 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -341.612099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.612099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.612099 (E_RNA) where: Base-Base interactions energy: -234.928 where: short stacking energy: -102.591 Base-Backbone interact. energy: -0.018 local terms energy: -106.665671 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -310.199443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.199443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.199443 (E_RNA) where: Base-Base interactions energy: -203.243 where: short stacking energy: -89.299 Base-Backbone interact. energy: -0.646 local terms energy: -106.310717 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -290.756372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.756372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.756372 (E_RNA) where: Base-Base interactions energy: -189.168 where: short stacking energy: -88.871 Base-Backbone interact. energy: -1.057 local terms energy: -100.531899 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -24.155 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -293.820494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.820494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.820494 (E_RNA) where: Base-Base interactions energy: -193.421 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.375 local terms energy: -100.024730 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -26.262 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -252.511288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.511288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.511288 (E_RNA) where: Base-Base interactions energy: -157.275 where: short stacking energy: -71.855 Base-Backbone interact. energy: 1.246 local terms energy: -96.482953 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -215.709385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.709385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.709385 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -67.604 Base-Backbone interact. energy: -0.210 local terms energy: -84.356191 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -230.458679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.458679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.458679 (E_RNA) where: Base-Base interactions energy: -137.745 where: short stacking energy: -66.561 Base-Backbone interact. energy: -0.777 local terms energy: -91.936304 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -9.936 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: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -116.533907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.533907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.533907 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -45.056 Base-Backbone interact. energy: 0.100 local terms energy: -68.883386 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -118.067739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.067739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.067739 (E_RNA) where: Base-Base interactions energy: -52.381 where: short stacking energy: -41.470 Base-Backbone interact. energy: 1.259 local terms energy: -66.945603 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -102.522467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.522467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.522467 (E_RNA) where: Base-Base interactions energy: -43.470 where: short stacking energy: -31.392 Base-Backbone interact. energy: -0.239 local terms energy: -58.813457 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -3.316 tors. eta vs tors. theta energy: 2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -331.978370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.978370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.978370 (E_RNA) where: Base-Base interactions energy: -219.899 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.041 local terms energy: -112.038701 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -32.054 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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -301.846132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.846132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.846132 (E_RNA) where: Base-Base interactions energy: -198.450 where: short stacking energy: -95.176 Base-Backbone interact. energy: -0.567 local terms energy: -102.828953 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -15.635 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -292.536650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.536650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.536650 (E_RNA) where: Base-Base interactions energy: -189.055 where: short stacking energy: -84.986 Base-Backbone interact. energy: -0.471 local terms energy: -103.009791 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -294.269327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.269327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.269327 (E_RNA) where: Base-Base interactions energy: -198.918 where: short stacking energy: -99.284 Base-Backbone interact. energy: -0.385 local terms energy: -94.966734 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -28.439 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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -252.238059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.238059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.238059 (E_RNA) where: Base-Base interactions energy: -158.427 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.167 local terms energy: -93.644548 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -14.049 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: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -215.640744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.640744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.640744 (E_RNA) where: Base-Base interactions energy: -134.402 where: short stacking energy: -65.402 Base-Backbone interact. energy: -0.134 local terms energy: -81.104933 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -237.896820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.896820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.896820 (E_RNA) where: Base-Base interactions energy: -152.618 where: short stacking energy: -81.138 Base-Backbone interact. energy: 1.882 local terms energy: -87.161265 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -11.760 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: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -118.308947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.308947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.308947 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -30.455 Base-Backbone interact. energy: -0.259 local terms energy: -59.853557 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -12.277 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -108.741074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.741074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.741074 (E_RNA) where: Base-Base interactions energy: -43.816 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.336 local terms energy: -64.589395 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -111.749421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.749421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.749421 (E_RNA) where: Base-Base interactions energy: -60.793 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.442 local terms energy: -50.514354 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -338.022144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.022144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.022144 (E_RNA) where: Base-Base interactions energy: -224.472 where: short stacking energy: -94.709 Base-Backbone interact. energy: -0.634 local terms energy: -112.915654 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -34.167 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: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -311.270094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.270094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.270094 (E_RNA) where: Base-Base interactions energy: -203.487 where: short stacking energy: -96.432 Base-Backbone interact. energy: -0.311 local terms energy: -107.471880 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -23.969 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -300.297703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.297703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.297703 (E_RNA) where: Base-Base interactions energy: -196.875 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.533 local terms energy: -102.890452 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -15.960 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -294.567901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.567901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.567901 (E_RNA) where: Base-Base interactions energy: -189.531 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.022 local terms energy: -105.014431 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -25.563 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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -219.078365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.078365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.078365 (E_RNA) where: Base-Base interactions energy: -126.164 where: short stacking energy: -54.915 Base-Backbone interact. energy: -0.856 local terms energy: -92.057995 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -14.645 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -244.811603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.811603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.811603 (E_RNA) where: Base-Base interactions energy: -161.371 where: short stacking energy: -78.875 Base-Backbone interact. energy: 0.075 local terms energy: -83.515047 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.028 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -240.712256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.712256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.712256 (E_RNA) where: Base-Base interactions energy: -153.054 where: short stacking energy: -78.503 Base-Backbone interact. energy: -0.087 local terms energy: -87.570873 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -126.768411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.768411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.768411 (E_RNA) where: Base-Base interactions energy: -60.282 where: short stacking energy: -35.155 Base-Backbone interact. energy: -0.336 local terms energy: -66.150343 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -15.412 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -133.690576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.690576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.690576 (E_RNA) where: Base-Base interactions energy: -52.312 where: short stacking energy: -45.904 Base-Backbone interact. energy: -1.156 local terms energy: -80.222678 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -103.892737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.892737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.892737 (E_RNA) where: Base-Base interactions energy: -53.923 where: short stacking energy: -33.023 Base-Backbone interact. energy: 0.354 local terms energy: -50.324405 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -5.470 flat angles P-C4'-P energy: -10.269 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: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -329.773100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.773100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.773100 (E_RNA) where: Base-Base interactions energy: -223.134 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.143 local terms energy: -106.496288 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -30.187 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: 147 Temperature: 0.950000 Total energy: -313.484867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.484867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.484867 (E_RNA) where: Base-Base interactions energy: -206.759 where: short stacking energy: -105.148 Base-Backbone interact. energy: -0.012 local terms energy: -106.713961 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -300.914844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.914844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.914844 (E_RNA) where: Base-Base interactions energy: -200.029 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.005 local terms energy: -100.881100 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -13.864 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -288.478498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.478498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.478498 (E_RNA) where: Base-Base interactions energy: -195.811 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.058 local terms energy: -92.609161 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -15.091 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -249.446744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.446744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.446744 (E_RNA) where: Base-Base interactions energy: -157.001 where: short stacking energy: -74.022 Base-Backbone interact. energy: -0.136 local terms energy: -92.309794 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -249.724551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.724551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.724551 (E_RNA) where: Base-Base interactions energy: -153.524 where: short stacking energy: -74.824 Base-Backbone interact. energy: -0.020 local terms energy: -96.180706 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -234.877374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.877374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.877374 (E_RNA) where: Base-Base interactions energy: -156.468 where: short stacking energy: -79.456 Base-Backbone interact. energy: -0.016 local terms energy: -78.393343 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -10.887 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: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -133.712346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.712346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.712346 (E_RNA) where: Base-Base interactions energy: -65.455 where: short stacking energy: -38.484 Base-Backbone interact. energy: -1.094 local terms energy: -67.163272 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -103.073403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.073403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.073403 (E_RNA) where: Base-Base interactions energy: -37.439 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.213 local terms energy: -65.422265 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -3.274 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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -115.288107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.288107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.288107 (E_RNA) where: Base-Base interactions energy: -38.516 where: short stacking energy: -35.678 Base-Backbone interact. energy: 0.172 local terms energy: -76.944780 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -17.527 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: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -340.732859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.732859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.732859 (E_RNA) where: Base-Base interactions energy: -233.661 where: short stacking energy: -97.853 Base-Backbone interact. energy: -0.474 local terms energy: -106.598455 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -311.065772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.065772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.065772 (E_RNA) where: Base-Base interactions energy: -201.617 where: short stacking energy: -101.336 Base-Backbone interact. energy: -0.527 local terms energy: -108.921487 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -309.357197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.357197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.357197 (E_RNA) where: Base-Base interactions energy: -201.171 where: short stacking energy: -95.398 Base-Backbone interact. energy: -0.842 local terms energy: -107.343897 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -31.091 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -306.315208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.315208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.315208 (E_RNA) where: Base-Base interactions energy: -203.321 where: short stacking energy: -95.600 Base-Backbone interact. energy: -0.024 local terms energy: -102.970768 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -24.554 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -240.669962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.669962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.669962 (E_RNA) where: Base-Base interactions energy: -155.187 where: short stacking energy: -67.247 Base-Backbone interact. energy: -0.134 local terms energy: -85.348885 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -11.740 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -255.988185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.988185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.988185 (E_RNA) where: Base-Base interactions energy: -162.423 where: short stacking energy: -75.183 Base-Backbone interact. energy: -0.160 local terms energy: -93.404890 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -14.416 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -228.173615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.173615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.173615 (E_RNA) where: Base-Base interactions energy: -148.952 where: short stacking energy: -67.410 Base-Backbone interact. energy: -1.843 local terms energy: -77.378621 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -14.002 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -110.563986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.563986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.563986 (E_RNA) where: Base-Base interactions energy: -37.030 where: short stacking energy: -33.795 Base-Backbone interact. energy: -0.780 local terms energy: -72.753828 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -108.234176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.234176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.234176 (E_RNA) where: Base-Base interactions energy: -40.997 where: short stacking energy: -26.636 Base-Backbone interact. energy: -0.167 local terms energy: -67.069907 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -95.620714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.620714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.620714 (E_RNA) where: Base-Base interactions energy: -42.507 where: short stacking energy: -27.138 Base-Backbone interact. energy: -1.611 local terms energy: -51.502144 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: 4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -345.045732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.045732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.045732 (E_RNA) where: Base-Base interactions energy: -232.739 where: short stacking energy: -94.683 Base-Backbone interact. energy: -1.916 local terms energy: -110.390182 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -29.409 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: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -316.488780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.488780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.488780 (E_RNA) where: Base-Base interactions energy: -207.248 where: short stacking energy: -104.070 Base-Backbone interact. energy: -0.526 local terms energy: -108.715577 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -293.206362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.206362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.206362 (E_RNA) where: Base-Base interactions energy: -194.162 where: short stacking energy: -90.911 Base-Backbone interact. energy: 1.610 local terms energy: -100.653679 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -286.101652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.101652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.101652 (E_RNA) where: Base-Base interactions energy: -195.027 where: short stacking energy: -93.814 Base-Backbone interact. energy: -0.036 local terms energy: -91.038800 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -22.872 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -261.671029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.671029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.671029 (E_RNA) where: Base-Base interactions energy: -168.584 where: short stacking energy: -66.282 Base-Backbone interact. energy: 0.388 local terms energy: -93.475048 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -257.924626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.924626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.924626 (E_RNA) where: Base-Base interactions energy: -158.387 where: short stacking energy: -84.893 Base-Backbone interact. energy: -1.383 local terms energy: -98.154658 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -22.294 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: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -236.454337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.454337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.454337 (E_RNA) where: Base-Base interactions energy: -150.376 where: short stacking energy: -67.903 Base-Backbone interact. energy: -0.019 local terms energy: -86.060207 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -16.466 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: 149 Temperature: 1.250000 Total energy: -120.636672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.636672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.636672 (E_RNA) where: Base-Base interactions energy: -56.094 where: short stacking energy: -42.848 Base-Backbone interact. energy: -1.035 local terms energy: -63.507098 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -112.239162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.239162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.239162 (E_RNA) where: Base-Base interactions energy: -47.627 where: short stacking energy: -39.386 Base-Backbone interact. energy: -0.842 local terms energy: -63.770037 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -3.778 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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -118.292593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.292593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.292593 (E_RNA) where: Base-Base interactions energy: -56.488 where: short stacking energy: -39.085 Base-Backbone interact. energy: -0.322 local terms energy: -61.483119 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -4.666 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: 150 Temperature: 0.900000 Total energy: -320.726166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.726166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.726166 (E_RNA) where: Base-Base interactions energy: -203.053 where: short stacking energy: -98.441 Base-Backbone interact. energy: -0.281 local terms energy: -117.391393 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -28.805 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -335.271805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.271805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.271805 (E_RNA) where: Base-Base interactions energy: -224.799 where: short stacking energy: -106.351 Base-Backbone interact. energy: -0.006 local terms energy: -110.466666 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -31.654 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -293.083560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.083560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.083560 (E_RNA) where: Base-Base interactions energy: -195.309 where: short stacking energy: -88.892 Base-Backbone interact. energy: -0.177 local terms energy: -97.597620 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -273.356690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.356690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.356690 (E_RNA) where: Base-Base interactions energy: -177.461 where: short stacking energy: -84.414 Base-Backbone interact. energy: -0.314 local terms energy: -95.581606 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -251.233885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.233885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.233885 (E_RNA) where: Base-Base interactions energy: -159.767 where: short stacking energy: -82.011 Base-Backbone interact. energy: -1.164 local terms energy: -90.302563 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -18.934 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: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -244.471565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.471565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.471565 (E_RNA) where: Base-Base interactions energy: -157.796 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.603 local terms energy: -86.072249 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -239.459149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.459149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.459149 (E_RNA) where: Base-Base interactions energy: -162.051 where: short stacking energy: -75.039 Base-Backbone interact. energy: -0.219 local terms energy: -77.189742 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -9.976 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: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -111.331432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.331432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.331432 (E_RNA) where: Base-Base interactions energy: -45.104 where: short stacking energy: -33.972 Base-Backbone interact. energy: -0.122 local terms energy: -66.105927 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: 3.919 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -111.732038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.732038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.732038 (E_RNA) where: Base-Base interactions energy: -51.741 where: short stacking energy: -34.963 Base-Backbone interact. energy: -0.263 local terms energy: -59.727366 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: 1.966 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -98.348981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.348981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.348981 (E_RNA) where: Base-Base interactions energy: -43.890 where: short stacking energy: -26.449 Base-Backbone interact. energy: 0.205 local terms energy: -54.663702 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: 2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -325.487759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.487759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.487759 (E_RNA) where: Base-Base interactions energy: -213.846 where: short stacking energy: -95.203 Base-Backbone interact. energy: -0.004 local terms energy: -111.637946 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -27.713 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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -338.919633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.919633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.919633 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.005 local terms energy: -107.796913 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -298.908999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.908999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.908999 (E_RNA) where: Base-Base interactions energy: -197.293 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.048 local terms energy: -101.568059 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -27.210 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: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -287.295279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.295279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.295279 (E_RNA) where: Base-Base interactions energy: -186.917 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.237 local terms energy: -100.141951 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -258.736687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.736687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.736687 (E_RNA) where: Base-Base interactions energy: -164.770 where: short stacking energy: -80.322 Base-Backbone interact. energy: -0.299 local terms energy: -93.668231 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -21.821 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: 151 Temperature: 1.150000 Total energy: -236.748422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.748422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.748422 (E_RNA) where: Base-Base interactions energy: -147.957 where: short stacking energy: -64.210 Base-Backbone interact. energy: -0.041 local terms energy: -88.750201 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -231.683470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.683470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.683470 (E_RNA) where: Base-Base interactions energy: -152.438 where: short stacking energy: -65.056 Base-Backbone interact. energy: -0.747 local terms energy: -78.498517 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -121.172429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.172429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.172429 (E_RNA) where: Base-Base interactions energy: -53.773 where: short stacking energy: -26.394 Base-Backbone interact. energy: -0.563 local terms energy: -66.836587 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -11.368 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: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -112.809426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.809426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.809426 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -28.590 Base-Backbone interact. energy: -0.135 local terms energy: -73.711196 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -119.834033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.834033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.834033 (E_RNA) where: Base-Base interactions energy: -51.162 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.416 local terms energy: -68.255621 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -334.122530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.122530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.122530 (E_RNA) where: Base-Base interactions energy: -234.100 where: short stacking energy: -104.291 Base-Backbone interact. energy: -0.004 local terms energy: -100.018246 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -28.165 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -302.499610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.499610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.499610 (E_RNA) where: Base-Base interactions energy: -201.789 where: short stacking energy: -91.412 Base-Backbone interact. energy: 1.682 local terms energy: -102.393018 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -290.785885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.785885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.785885 (E_RNA) where: Base-Base interactions energy: -190.254 where: short stacking energy: -83.748 Base-Backbone interact. energy: -0.195 local terms energy: -100.336888 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -14.656 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: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -288.183554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.183554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.183554 (E_RNA) where: Base-Base interactions energy: -178.340 where: short stacking energy: -93.149 Base-Backbone interact. energy: -0.347 local terms energy: -109.496976 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -29.676 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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -259.642246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.642246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.642246 (E_RNA) where: Base-Base interactions energy: -176.733 where: short stacking energy: -73.802 Base-Backbone interact. energy: -0.212 local terms energy: -82.698020 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -8.142 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: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -245.214687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.214687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.214687 (E_RNA) where: Base-Base interactions energy: -155.767 where: short stacking energy: -68.715 Base-Backbone interact. energy: 0.291 local terms energy: -89.738450 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -230.610336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.610336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.610336 (E_RNA) where: Base-Base interactions energy: -145.812 where: short stacking energy: -65.408 Base-Backbone interact. energy: -0.124 local terms energy: -84.674634 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -17.838 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -121.678464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.678464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.678464 (E_RNA) where: Base-Base interactions energy: -48.531 where: short stacking energy: -41.568 Base-Backbone interact. energy: 1.271 local terms energy: -74.418822 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -102.077969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.077969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.077969 (E_RNA) where: Base-Base interactions energy: -52.439 where: short stacking energy: -25.779 Base-Backbone interact. energy: 0.096 local terms energy: -49.734642 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -0.201 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -94.459028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.459028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.459028 (E_RNA) where: Base-Base interactions energy: -31.362 where: short stacking energy: -28.333 Base-Backbone interact. energy: 1.201 local terms energy: -64.298627 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: 1.423 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -332.319362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.319362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.319362 (E_RNA) where: Base-Base interactions energy: -219.630 where: short stacking energy: -103.625 Base-Backbone interact. energy: -0.049 local terms energy: -112.640655 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -31.898 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: 153 Temperature: 0.950000 Total energy: -305.627538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.627538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.627538 (E_RNA) where: Base-Base interactions energy: -203.819 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.002 local terms energy: -101.806988 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -27.999 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: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -299.167287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.167287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.167287 (E_RNA) where: Base-Base interactions energy: -196.093 where: short stacking energy: -95.747 Base-Backbone interact. energy: -0.668 local terms energy: -102.405748 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -27.648 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -291.307711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.307711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.307711 (E_RNA) where: Base-Base interactions energy: -181.405 where: short stacking energy: -86.529 Base-Backbone interact. energy: -1.093 local terms energy: -108.809273 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -16.505 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -266.009953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.009953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.009953 (E_RNA) where: Base-Base interactions energy: -165.423 where: short stacking energy: -81.227 Base-Backbone interact. energy: -1.160 local terms energy: -99.426195 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -21.234 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: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -239.465582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.465582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.465582 (E_RNA) where: Base-Base interactions energy: -159.900 where: short stacking energy: -75.324 Base-Backbone interact. energy: -1.105 local terms energy: -78.460760 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -230.744045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.744045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.744045 (E_RNA) where: Base-Base interactions energy: -154.771 where: short stacking energy: -60.786 Base-Backbone interact. energy: -0.756 local terms energy: -75.216254 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -128.397721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.397721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.397721 (E_RNA) where: Base-Base interactions energy: -47.716 where: short stacking energy: -47.716 Base-Backbone interact. energy: -0.146 local terms energy: -80.535571 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -115.934259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.934259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.934259 (E_RNA) where: Base-Base interactions energy: -43.262 where: short stacking energy: -43.262 Base-Backbone interact. energy: -0.122 local terms energy: -72.549976 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -104.586691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.586691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.586691 (E_RNA) where: Base-Base interactions energy: -49.160 where: short stacking energy: -20.788 Base-Backbone interact. energy: -0.628 local terms energy: -54.798949 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -8.467 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -340.924340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.924340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.924340 (E_RNA) where: Base-Base interactions energy: -235.586 where: short stacking energy: -101.129 Base-Backbone interact. energy: -0.416 local terms energy: -104.922111 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -33.346 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -302.810773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.810773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.810773 (E_RNA) where: Base-Base interactions energy: -199.503 where: short stacking energy: -95.665 Base-Backbone interact. energy: -0.405 local terms energy: -102.902823 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -25.714 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -311.283779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.283779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.283779 (E_RNA) where: Base-Base interactions energy: -197.564 where: short stacking energy: -100.268 Base-Backbone interact. energy: -0.097 local terms energy: -113.622765 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -31.542 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -289.246936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.246936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.246936 (E_RNA) where: Base-Base interactions energy: -193.889 where: short stacking energy: -97.395 Base-Backbone interact. energy: -0.058 local terms energy: -95.299054 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -25.420 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -261.610143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.610143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.610143 (E_RNA) where: Base-Base interactions energy: -173.596 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.122 local terms energy: -87.892408 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -25.943 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -238.898355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.898355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.898355 (E_RNA) where: Base-Base interactions energy: -159.218 where: short stacking energy: -72.294 Base-Backbone interact. energy: -0.449 local terms energy: -79.231263 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -15.643 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: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -196.929381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.929381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.929381 (E_RNA) where: Base-Base interactions energy: -120.042 where: short stacking energy: -54.930 Base-Backbone interact. energy: -0.329 local terms energy: -76.558846 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -9.584 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -109.570782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.570782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.570782 (E_RNA) where: Base-Base interactions energy: -37.354 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.037 local terms energy: -72.179673 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -10.445 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -129.857706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.857706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.857706 (E_RNA) where: Base-Base interactions energy: -60.273 where: short stacking energy: -44.456 Base-Backbone interact. energy: -0.476 local terms energy: -69.109381 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -4.765 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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -107.805482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.805482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.805482 (E_RNA) where: Base-Base interactions energy: -38.296 where: short stacking energy: -34.307 Base-Backbone interact. energy: -0.354 local terms energy: -69.155743 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -2.198 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -347.785092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.785092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.785092 (E_RNA) where: Base-Base interactions energy: -240.990 where: short stacking energy: -93.414 Base-Backbone interact. energy: -0.014 local terms energy: -106.781354 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -31.353 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: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -292.732686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.732686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.732686 (E_RNA) where: Base-Base interactions energy: -190.441 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.156 local terms energy: -102.135542 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -26.396 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -301.050897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.050897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.050897 (E_RNA) where: Base-Base interactions energy: -203.070 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.105 local terms energy: -97.875569 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -13.509 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -303.379226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.379226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.379226 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -93.548 Base-Backbone interact. energy: -0.319 local terms energy: -101.419567 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -30.705 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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -246.183030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.183030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.183030 (E_RNA) where: Base-Base interactions energy: -162.726 where: short stacking energy: -67.888 Base-Backbone interact. energy: 2.234 local terms energy: -85.690742 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -197.421939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.421939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.421939 (E_RNA) where: Base-Base interactions energy: -115.596 where: short stacking energy: -61.536 Base-Backbone interact. energy: -1.050 local terms energy: -80.775690 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -17.541 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -223.147294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.147294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.147294 (E_RNA) where: Base-Base interactions energy: -141.764 where: short stacking energy: -62.761 Base-Backbone interact. energy: -0.224 local terms energy: -81.159250 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -15.259 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -114.488907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.488907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.488907 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: 0.283 local terms energy: -67.772580 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -9.549 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -7.143 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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -112.127562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.127562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.127562 (E_RNA) where: Base-Base interactions energy: -56.744 where: short stacking energy: -47.609 Base-Backbone interact. energy: -0.172 local terms energy: -55.212416 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -95.265143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.265143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.265143 (E_RNA) where: Base-Base interactions energy: -50.217 where: short stacking energy: -41.692 Base-Backbone interact. energy: 0.836 local terms energy: -45.883925 where: bonds (distance) C4'-P energy: -8.538 bonds (distance) P-C4' energy: -10.212 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -332.421284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.421284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.421284 (E_RNA) where: Base-Base interactions energy: -232.124 where: short stacking energy: -99.384 Base-Backbone interact. energy: 0.803 local terms energy: -101.100689 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -312.431154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.431154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.431154 (E_RNA) where: Base-Base interactions energy: -202.887 where: short stacking energy: -96.740 Base-Backbone interact. energy: -0.192 local terms energy: -109.351907 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -307.757145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.757145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.757145 (E_RNA) where: Base-Base interactions energy: -211.038 where: short stacking energy: -93.076 Base-Backbone interact. energy: -0.111 local terms energy: -96.607400 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -23.104 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: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -280.007757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.007757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.007757 (E_RNA) where: Base-Base interactions energy: -179.893 where: short stacking energy: -79.410 Base-Backbone interact. energy: -0.086 local terms energy: -100.028824 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -26.234 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: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -254.878932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.878932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.878932 (E_RNA) where: Base-Base interactions energy: -163.266 where: short stacking energy: -81.194 Base-Backbone interact. energy: -0.345 local terms energy: -91.267002 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -12.444 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: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -159.015548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.015548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.015548 (E_RNA) where: Base-Base interactions energy: -88.330 where: short stacking energy: -37.941 Base-Backbone interact. energy: -1.013 local terms energy: -69.672770 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -193.903924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.903924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.903924 (E_RNA) where: Base-Base interactions energy: -121.668 where: short stacking energy: -46.186 Base-Backbone interact. energy: -0.482 local terms energy: -71.753998 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -9.300 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -142.912064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.912064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.912064 (E_RNA) where: Base-Base interactions energy: -79.210 where: short stacking energy: -57.972 Base-Backbone interact. energy: -0.269 local terms energy: -63.432762 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -10.910 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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -96.408418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.408418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.408418 (E_RNA) where: Base-Base interactions energy: -23.140 where: short stacking energy: -23.140 Base-Backbone interact. energy: -1.031 local terms energy: -72.238350 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -4.778 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -97.392234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.392234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.392234 (E_RNA) where: Base-Base interactions energy: -34.569 where: short stacking energy: -26.730 Base-Backbone interact. energy: -0.411 local terms energy: -62.411999 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -0.578 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -328.508112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.508112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.508112 (E_RNA) where: Base-Base interactions energy: -220.890 where: short stacking energy: -105.059 Base-Backbone interact. energy: 0.311 local terms energy: -107.928606 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -312.724696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.724696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.724696 (E_RNA) where: Base-Base interactions energy: -201.460 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.754 local terms energy: -110.511201 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -32.123 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: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -293.037327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.037327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.037327 (E_RNA) where: Base-Base interactions energy: -188.508 where: short stacking energy: -93.548 Base-Backbone interact. energy: -0.005 local terms energy: -104.524731 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -30.932 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -286.153227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.153227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.153227 (E_RNA) where: Base-Base interactions energy: -184.098 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.135 local terms energy: -101.920511 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -24.269 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: 157 Temperature: 1.100000 Total energy: -254.210563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.210563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.210563 (E_RNA) where: Base-Base interactions energy: -158.118 where: short stacking energy: -74.521 Base-Backbone interact. energy: -0.506 local terms energy: -95.587337 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -20.270 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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -238.222668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.222668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.222668 (E_RNA) where: Base-Base interactions energy: -162.160 where: short stacking energy: -69.814 Base-Backbone interact. energy: -0.027 local terms energy: -76.035336 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -137.782187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.782187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.782187 (E_RNA) where: Base-Base interactions energy: -72.661 where: short stacking energy: -39.104 Base-Backbone interact. energy: -0.270 local terms energy: -64.851732 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -4.468 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -105.398108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.398108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.398108 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -30.466 Base-Backbone interact. energy: -0.202 local terms energy: -66.381827 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -2.990 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: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -115.637518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.637518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.637518 (E_RNA) where: Base-Base interactions energy: -47.446 where: short stacking energy: -34.150 Base-Backbone interact. energy: -0.858 local terms energy: -67.333511 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: 0.696 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -136.187203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.187203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.187203 (E_RNA) where: Base-Base interactions energy: -65.228 where: short stacking energy: -39.393 Base-Backbone interact. energy: -0.217 local terms energy: -70.741857 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -11.715 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: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -336.501082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.501082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.501082 (E_RNA) where: Base-Base interactions energy: -228.969 where: short stacking energy: -104.611 Base-Backbone interact. energy: -0.078 local terms energy: -107.454049 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -30.514 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -305.554588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.554588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.554588 (E_RNA) where: Base-Base interactions energy: -200.445 where: short stacking energy: -107.329 Base-Backbone interact. energy: -0.154 local terms energy: -104.955077 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -29.237 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: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -309.314213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.314213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.314213 (E_RNA) where: Base-Base interactions energy: -205.131 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.007 local terms energy: -104.175524 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -30.019 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -288.314872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.314872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.314872 (E_RNA) where: Base-Base interactions energy: -195.080 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.053 local terms energy: -93.181716 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -23.027 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: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -261.474692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.474692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.474692 (E_RNA) where: Base-Base interactions energy: -172.687 where: short stacking energy: -84.232 Base-Backbone interact. energy: -1.185 local terms energy: -87.603496 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -13.132 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -244.261467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.261467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.261467 (E_RNA) where: Base-Base interactions energy: -158.347 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.235 local terms energy: -85.679671 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -16.731 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -133.845027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.845027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.845027 (E_RNA) where: Base-Base interactions energy: -70.468 where: short stacking energy: -41.319 Base-Backbone interact. energy: -0.280 local terms energy: -63.097150 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -111.133809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.133809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.133809 (E_RNA) where: Base-Base interactions energy: -47.800 where: short stacking energy: -33.806 Base-Backbone interact. energy: -0.631 local terms energy: -62.702842 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -11.567 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -120.529522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.529522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.529522 (E_RNA) where: Base-Base interactions energy: -57.625 where: short stacking energy: -42.312 Base-Backbone interact. energy: 1.103 local terms energy: -64.007985 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -93.780267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.780267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.780267 (E_RNA) where: Base-Base interactions energy: -40.854 where: short stacking energy: -35.748 Base-Backbone interact. energy: 1.985 local terms energy: -54.911581 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: 1.178 tors. eta vs tors. theta energy: -3.426 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -329.693116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.693116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.693116 (E_RNA) where: Base-Base interactions energy: -213.553 where: short stacking energy: -105.885 Base-Backbone interact. energy: -1.738 local terms energy: -114.402904 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -319.785481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.785481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.785481 (E_RNA) where: Base-Base interactions energy: -224.867 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.073 local terms energy: -94.845216 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -27.249 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -299.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.507176 (E_RNA) where: Base-Base interactions energy: -198.479 where: short stacking energy: -88.254 Base-Backbone interact. energy: -0.702 local terms energy: -100.326497 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -30.353 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: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -291.764399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.764399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.764399 (E_RNA) where: Base-Base interactions energy: -194.586 where: short stacking energy: -96.456 Base-Backbone interact. energy: 1.128 local terms energy: -98.306762 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -25.505 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -245.392782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.392782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.392782 (E_RNA) where: Base-Base interactions energy: -158.723 where: short stacking energy: -72.031 Base-Backbone interact. energy: 0.043 local terms energy: -86.712131 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -10.690 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: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -248.422221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.422221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.422221 (E_RNA) where: Base-Base interactions energy: -160.831 where: short stacking energy: -87.851 Base-Backbone interact. energy: -0.264 local terms energy: -87.327076 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -14.329 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -127.961107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.961107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.961107 (E_RNA) where: Base-Base interactions energy: -51.607 where: short stacking energy: -46.035 Base-Backbone interact. energy: -1.378 local terms energy: -74.975786 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -124.140255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.140255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.140255 (E_RNA) where: Base-Base interactions energy: -59.899 where: short stacking energy: -38.562 Base-Backbone interact. energy: -0.004 local terms energy: -64.236830 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -103.648612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.648612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.648612 (E_RNA) where: Base-Base interactions energy: -39.808 where: short stacking energy: -39.808 Base-Backbone interact. energy: -0.138 local terms energy: -63.703022 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -11.170 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -96.017558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.017558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.017558 (E_RNA) where: Base-Base interactions energy: -25.966 where: short stacking energy: -25.218 Base-Backbone interact. energy: -0.799 local terms energy: -69.252397 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -1.970 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -304.579309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.579309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.579309 (E_RNA) where: Base-Base interactions energy: -210.167 where: short stacking energy: -92.983 Base-Backbone interact. energy: -0.848 local terms energy: -93.564134 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -21.431 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -316.488839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.488839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.488839 (E_RNA) where: Base-Base interactions energy: -210.256 where: short stacking energy: -96.648 Base-Backbone interact. energy: 1.251 local terms energy: -107.484511 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -30.896 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: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -303.940471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.940471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.940471 (E_RNA) where: Base-Base interactions energy: -197.388 where: short stacking energy: -101.430 Base-Backbone interact. energy: -0.141 local terms energy: -106.411761 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -25.781 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: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -294.118838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.118838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.118838 (E_RNA) where: Base-Base interactions energy: -193.244 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.248 local terms energy: -100.626026 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -247.789095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.789095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.789095 (E_RNA) where: Base-Base interactions energy: -161.496 where: short stacking energy: -74.205 Base-Backbone interact. energy: -0.293 local terms energy: -86.000409 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -15.075 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -247.811917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.811917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.811917 (E_RNA) where: Base-Base interactions energy: -154.988 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.115 local terms energy: -92.709169 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -124.829695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829695 (E_RNA) where: Base-Base interactions energy: -52.154 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.175 local terms energy: -72.500716 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -122.176291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.176291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.176291 (E_RNA) where: Base-Base interactions energy: -57.578 where: short stacking energy: -36.606 Base-Backbone interact. energy: -0.551 local terms energy: -64.048122 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -12.836 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: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -126.098274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.098274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.098274 (E_RNA) where: Base-Base interactions energy: -50.932 where: short stacking energy: -50.932 Base-Backbone interact. energy: 0.028 local terms energy: -75.194483 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -11.408 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: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -118.689668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.689668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.689668 (E_RNA) where: Base-Base interactions energy: -44.033 where: short stacking energy: -39.139 Base-Backbone interact. energy: 0.115 local terms energy: -74.771311 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -6.479 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -312.142368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.142368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.142368 (E_RNA) where: Base-Base interactions energy: -211.722 where: short stacking energy: -100.864 Base-Backbone interact. energy: -0.072 local terms energy: -100.348983 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -26.068 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -314.422034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.422034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.422034 (E_RNA) where: Base-Base interactions energy: -206.033 where: short stacking energy: -98.487 Base-Backbone interact. energy: -1.088 local terms energy: -107.300674 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -29.825 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -308.704550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.704550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.704550 (E_RNA) where: Base-Base interactions energy: -203.894 where: short stacking energy: -84.805 Base-Backbone interact. energy: -0.686 local terms energy: -104.124657 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -262.966828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.966828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.966828 (E_RNA) where: Base-Base interactions energy: -171.371 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.443 local terms energy: -91.153050 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -19.425 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -270.443990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.443990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.443990 (E_RNA) where: Base-Base interactions energy: -178.655 where: short stacking energy: -90.227 Base-Backbone interact. energy: -1.101 local terms energy: -90.687751 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -248.120633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.120633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.120633 (E_RNA) where: Base-Base interactions energy: -159.681 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.305 local terms energy: -88.134742 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -128.515369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.515369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.515369 (E_RNA) where: Base-Base interactions energy: -62.214 where: short stacking energy: -40.299 Base-Backbone interact. energy: -0.392 local terms energy: -65.908490 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -127.852715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.852715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.852715 (E_RNA) where: Base-Base interactions energy: -60.471 where: short stacking energy: -39.306 Base-Backbone interact. energy: -1.153 local terms energy: -66.229228 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -0.274 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: 161 Temperature: 1.300000 Total energy: -105.688178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.688178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.688178 (E_RNA) where: Base-Base interactions energy: -42.459 where: short stacking energy: -28.387 Base-Backbone interact. energy: 0.281 local terms energy: -63.510188 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: 2.501 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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -118.536121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.536121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.536121 (E_RNA) where: Base-Base interactions energy: -63.264 where: short stacking energy: -36.388 Base-Backbone interact. energy: 2.747 local terms energy: -58.019066 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -12.288 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: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -311.893741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.893741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.893741 (E_RNA) where: Base-Base interactions energy: -205.800 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.003 local terms energy: -106.090731 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -25.872 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: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -304.298026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.298026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.298026 (E_RNA) where: Base-Base interactions energy: -196.677 where: short stacking energy: -92.527 Base-Backbone interact. energy: -0.039 local terms energy: -107.582069 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -26.115 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -323.973992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.973992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.973992 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -101.829 Base-Backbone interact. energy: -0.330 local terms energy: -101.493303 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -4.870 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -252.969057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.969057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.969057 (E_RNA) where: Base-Base interactions energy: -156.228 where: short stacking energy: -73.518 Base-Backbone interact. energy: -0.142 local terms energy: -96.599817 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -14.682 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: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -265.050997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.050997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.050997 (E_RNA) where: Base-Base interactions energy: -170.598 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.409 local terms energy: -94.044270 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -22.436 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: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -238.661534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.661534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.661534 (E_RNA) where: Base-Base interactions energy: -153.873 where: short stacking energy: -74.971 Base-Backbone interact. energy: -2.060 local terms energy: -82.728522 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -118.167140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.167140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.167140 (E_RNA) where: Base-Base interactions energy: -43.674 where: short stacking energy: -41.438 Base-Backbone interact. energy: -0.251 local terms energy: -74.242131 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -5.551 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -113.498360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.498360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498360 (E_RNA) where: Base-Base interactions energy: -45.846 where: short stacking energy: -41.517 Base-Backbone interact. energy: 1.084 local terms energy: -68.737108 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -3.979 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -101.025241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.025241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.025241 (E_RNA) where: Base-Base interactions energy: -39.525 where: short stacking energy: -36.705 Base-Backbone interact. energy: 0.123 local terms energy: -61.623998 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -7.873 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -114.189817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.189817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.189817 (E_RNA) where: Base-Base interactions energy: -58.794 where: short stacking energy: -28.185 Base-Backbone interact. energy: -0.462 local terms energy: -54.934252 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -11.813 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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -324.068978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.068978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.068978 (E_RNA) where: Base-Base interactions energy: -208.005 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.402 local terms energy: -115.661673 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -29.728 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -306.336560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.336560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.336560 (E_RNA) where: Base-Base interactions energy: -207.369 where: short stacking energy: -94.540 Base-Backbone interact. energy: -0.833 local terms energy: -98.134125 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -23.479 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: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -315.905514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.905514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.905514 (E_RNA) where: Base-Base interactions energy: -212.787 where: short stacking energy: -99.320 Base-Backbone interact. energy: -0.210 local terms energy: -102.909155 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -27.557 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -263.059063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.059063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.059063 (E_RNA) where: Base-Base interactions energy: -168.418 where: short stacking energy: -77.106 Base-Backbone interact. energy: -0.081 local terms energy: -94.560900 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -282.936345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.936345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.936345 (E_RNA) where: Base-Base interactions energy: -186.048 where: short stacking energy: -89.205 Base-Backbone interact. energy: 0.030 local terms energy: -96.918409 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -26.344 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -241.698928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.698928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.698928 (E_RNA) where: Base-Base interactions energy: -146.964 where: short stacking energy: -66.620 Base-Backbone interact. energy: -0.121 local terms energy: -94.613931 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -15.919 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: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -138.295244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.295244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.295244 (E_RNA) where: Base-Base interactions energy: -59.211 where: short stacking energy: -59.211 Base-Backbone interact. energy: -0.096 local terms energy: -78.988336 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -117.518895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.518895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.518895 (E_RNA) where: Base-Base interactions energy: -44.032 where: short stacking energy: -43.796 Base-Backbone interact. energy: 0.645 local terms energy: -74.132713 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -4.570 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: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -109.135844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.135844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.135844 (E_RNA) where: Base-Base interactions energy: -46.487 where: short stacking energy: -36.419 Base-Backbone interact. energy: -0.076 local terms energy: -62.573542 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -15.997 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -132.851208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.851208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.851208 (E_RNA) where: Base-Base interactions energy: -64.108 where: short stacking energy: -36.453 Base-Backbone interact. energy: -0.264 local terms energy: -68.479988 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -318.061092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.061092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.061092 (E_RNA) where: Base-Base interactions energy: -204.150 where: short stacking energy: -104.771 Base-Backbone interact. energy: -0.008 local terms energy: -113.903185 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -31.533 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: 164 Temperature: 0.950000 Total energy: -308.188935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.188935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.188935 (E_RNA) where: Base-Base interactions energy: -198.887 where: short stacking energy: -93.908 Base-Backbone interact. energy: -1.214 local terms energy: -108.087673 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -307.814480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.814480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.814480 (E_RNA) where: Base-Base interactions energy: -206.725 where: short stacking energy: -89.991 Base-Backbone interact. energy: -0.519 local terms energy: -100.570026 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -256.315226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.315226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.315226 (E_RNA) where: Base-Base interactions energy: -168.674 where: short stacking energy: -77.926 Base-Backbone interact. energy: -1.956 local terms energy: -85.685683 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -254.996391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.996391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.996391 (E_RNA) where: Base-Base interactions energy: -163.168 where: short stacking energy: -69.067 Base-Backbone interact. energy: -0.235 local terms energy: -91.593274 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -275.484997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.484997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.484997 (E_RNA) where: Base-Base interactions energy: -179.999 where: short stacking energy: -82.889 Base-Backbone interact. energy: -0.008 local terms energy: -95.477901 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -12.104 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: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -134.557595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.557595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.557595 (E_RNA) where: Base-Base interactions energy: -49.733 where: short stacking energy: -49.733 Base-Backbone interact. energy: -0.074 local terms energy: -84.750942 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -119.308499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.308499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.308499 (E_RNA) where: Base-Base interactions energy: -47.437 where: short stacking energy: -45.567 Base-Backbone interact. energy: -1.090 local terms energy: -70.781593 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -5.620 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -119.948663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.948663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.948663 (E_RNA) where: Base-Base interactions energy: -50.458 where: short stacking energy: -41.675 Base-Backbone interact. energy: -0.230 local terms energy: -69.260574 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -106.069481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.069481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.069481 (E_RNA) where: Base-Base interactions energy: -42.620 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.361 local terms energy: -63.088910 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -14.648 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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -316.310232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.310232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.310232 (E_RNA) where: Base-Base interactions energy: -200.692 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.578 local terms energy: -115.039561 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -31.647 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -313.203426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.203426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.203426 (E_RNA) where: Base-Base interactions energy: -213.379 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.009 local terms energy: -99.814862 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -25.750 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: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -294.159265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.159265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.159265 (E_RNA) where: Base-Base interactions energy: -200.159 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.386 local terms energy: -93.614437 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -266.583157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.583157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.583157 (E_RNA) where: Base-Base interactions energy: -162.441 where: short stacking energy: -86.029 Base-Backbone interact. energy: -0.474 local terms energy: -103.668346 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -25.005 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: 165 Temperature: 1.100000 Total energy: -250.014641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.014641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.014641 (E_RNA) where: Base-Base interactions energy: -166.154 where: short stacking energy: -73.644 Base-Backbone interact. energy: -0.172 local terms energy: -83.688810 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -19.393 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -269.504111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.504111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.504111 (E_RNA) where: Base-Base interactions energy: -186.842 where: short stacking energy: -78.634 Base-Backbone interact. energy: 1.350 local terms energy: -84.012283 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -7.734 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -131.595410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.595410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.595410 (E_RNA) where: Base-Base interactions energy: -50.972 where: short stacking energy: -50.875 Base-Backbone interact. energy: -0.115 local terms energy: -80.507723 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -8.437 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -126.327094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.327094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.327094 (E_RNA) where: Base-Base interactions energy: -73.221 where: short stacking energy: -40.725 Base-Backbone interact. energy: -0.466 local terms energy: -52.639549 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: 1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -106.098548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.098548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.098548 (E_RNA) where: Base-Base interactions energy: -36.898 where: short stacking energy: -35.554 Base-Backbone interact. energy: -0.478 local terms energy: -68.723182 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -100.557387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.557387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.557387 (E_RNA) where: Base-Base interactions energy: -36.995 where: short stacking energy: -25.747 Base-Backbone interact. energy: -0.456 local terms energy: -63.105860 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: 1.110 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -329.640035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.640035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.640035 (E_RNA) where: Base-Base interactions energy: -214.794 where: short stacking energy: -103.371 Base-Backbone interact. energy: -0.094 local terms energy: -114.751464 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -33.473 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -323.454532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.454532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.454532 (E_RNA) where: Base-Base interactions energy: -204.857 where: short stacking energy: -103.278 Base-Backbone interact. energy: -2.318 local terms energy: -116.278571 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -299.595859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.595859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.595859 (E_RNA) where: Base-Base interactions energy: -203.549 where: short stacking energy: -83.850 Base-Backbone interact. energy: -0.942 local terms energy: -95.105267 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -22.082 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: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -256.438881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.438881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.438881 (E_RNA) where: Base-Base interactions energy: -164.109 where: short stacking energy: -80.283 Base-Backbone interact. energy: -0.107 local terms energy: -92.223532 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -254.866581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.866581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.866581 (E_RNA) where: Base-Base interactions energy: -172.045 where: short stacking energy: -78.021 Base-Backbone interact. energy: -0.740 local terms energy: -82.081599 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -228.575851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.575851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.575851 (E_RNA) where: Base-Base interactions energy: -143.487 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.159 local terms energy: -84.929657 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -18.957 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -125.005309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.005309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.005309 (E_RNA) where: Base-Base interactions energy: -63.581 where: short stacking energy: -45.033 Base-Backbone interact. energy: 0.264 local terms energy: -61.687758 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -4.367 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: 166 Temperature: 1.250000 Total energy: -117.702977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.702977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.702977 (E_RNA) where: Base-Base interactions energy: -53.841 where: short stacking energy: -53.341 Base-Backbone interact. energy: -0.227 local terms energy: -63.635005 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -128.590714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.590714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.590714 (E_RNA) where: Base-Base interactions energy: -66.600 where: short stacking energy: -30.326 Base-Backbone interact. energy: -1.358 local terms energy: -60.632777 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -9.368 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -109.289476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.289476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.289476 (E_RNA) where: Base-Base interactions energy: -48.534 where: short stacking energy: -47.150 Base-Backbone interact. energy: 0.439 local terms energy: -61.194851 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -11.119 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -335.069352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.069352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.069352 (E_RNA) where: Base-Base interactions energy: -229.274 where: short stacking energy: -99.111 Base-Backbone interact. energy: -1.530 local terms energy: -104.265339 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -29.999 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -315.492960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.492960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.492960 (E_RNA) where: Base-Base interactions energy: -218.278 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.776 local terms energy: -96.439397 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -15.050 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: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -305.410656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.410656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.410656 (E_RNA) where: Base-Base interactions energy: -198.502 where: short stacking energy: -93.103 Base-Backbone interact. energy: -1.072 local terms energy: -105.836148 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -258.902717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.902717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.902717 (E_RNA) where: Base-Base interactions energy: -166.016 where: short stacking energy: -79.144 Base-Backbone interact. energy: -0.112 local terms energy: -92.775143 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -240.086033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.086033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.086033 (E_RNA) where: Base-Base interactions energy: -153.341 where: short stacking energy: -59.478 Base-Backbone interact. energy: -0.416 local terms energy: -86.328497 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -9.627 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: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -252.767819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.767819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.767819 (E_RNA) where: Base-Base interactions energy: -168.726 where: short stacking energy: -73.162 Base-Backbone interact. energy: -0.618 local terms energy: -83.423911 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -117.779788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.779788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.779788 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -41.859 Base-Backbone interact. energy: -0.024 local terms energy: -75.896619 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -11.148 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -120.021368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.021368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.021368 (E_RNA) where: Base-Base interactions energy: -58.433 where: short stacking energy: -48.933 Base-Backbone interact. energy: 3.018 local terms energy: -64.606477 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -4.952 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: 167 Temperature: 1.300000 Total energy: -97.565946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.565946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.565946 (E_RNA) where: Base-Base interactions energy: -33.208 where: short stacking energy: -33.208 Base-Backbone interact. energy: -0.880 local terms energy: -63.478493 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -110.779911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.779911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.779911 (E_RNA) where: Base-Base interactions energy: -46.850 where: short stacking energy: -34.386 Base-Backbone interact. energy: 1.099 local terms energy: -65.028327 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -306.741050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.741050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.741050 (E_RNA) where: Base-Base interactions energy: -204.077 where: short stacking energy: -88.472 Base-Backbone interact. energy: -0.039 local terms energy: -102.625311 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -22.241 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -333.328358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.328358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.328358 (E_RNA) where: Base-Base interactions energy: -224.598 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.492 local terms energy: -108.237673 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -29.088 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -288.413857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.413857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.413857 (E_RNA) where: Base-Base interactions energy: -195.319 where: short stacking energy: -83.196 Base-Backbone interact. energy: -0.375 local terms energy: -92.719757 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -15.991 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: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -253.632739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.632739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.632739 (E_RNA) where: Base-Base interactions energy: -158.960 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.138 local terms energy: -94.534966 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -15.867 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -268.399521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.399521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.399521 (E_RNA) where: Base-Base interactions energy: -174.586 where: short stacking energy: -72.889 Base-Backbone interact. energy: -0.226 local terms energy: -93.588348 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -26.711 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -234.819625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.819625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.819625 (E_RNA) where: Base-Base interactions energy: -147.760 where: short stacking energy: -64.239 Base-Backbone interact. energy: -0.099 local terms energy: -86.960611 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -9.034 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -117.349196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.349196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.349196 (E_RNA) where: Base-Base interactions energy: -48.446 where: short stacking energy: -42.036 Base-Backbone interact. energy: -0.140 local terms energy: -68.763636 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -10.436 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -121.433121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.433121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.433121 (E_RNA) where: Base-Base interactions energy: -46.386 where: short stacking energy: -42.752 Base-Backbone interact. energy: -0.382 local terms energy: -74.664538 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -2.358 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: 168 Temperature: 1.300000 Total energy: -109.726458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.726458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.726458 (E_RNA) where: Base-Base interactions energy: -49.530 where: short stacking energy: -48.507 Base-Backbone interact. energy: -0.074 local terms energy: -60.122832 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -121.600892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.600892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.600892 (E_RNA) where: Base-Base interactions energy: -57.779 where: short stacking energy: -20.936 Base-Backbone interact. energy: -1.245 local terms energy: -62.576583 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: 3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -310.573133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.573133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.573133 (E_RNA) where: Base-Base interactions energy: -198.118 where: short stacking energy: -96.084 Base-Backbone interact. energy: -0.743 local terms energy: -111.712601 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -30.256 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -319.122424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.122424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.122424 (E_RNA) where: Base-Base interactions energy: -206.317 where: short stacking energy: -90.335 Base-Backbone interact. energy: -0.608 local terms energy: -112.197107 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -29.825 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -307.269209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.269209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.269209 (E_RNA) where: Base-Base interactions energy: -204.099 where: short stacking energy: -105.884 Base-Backbone interact. energy: -0.746 local terms energy: -102.424916 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -282.431635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.431635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.431635 (E_RNA) where: Base-Base interactions energy: -183.388 where: short stacking energy: -79.911 Base-Backbone interact. energy: -0.502 local terms energy: -98.541743 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.489 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -261.525138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.525138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.525138 (E_RNA) where: Base-Base interactions energy: -167.336 where: short stacking energy: -82.530 Base-Backbone interact. energy: -0.560 local terms energy: -93.629262 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -9.959 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -254.356502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.356502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.356502 (E_RNA) where: Base-Base interactions energy: -153.781 where: short stacking energy: -75.317 Base-Backbone interact. energy: -0.780 local terms energy: -99.794798 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -16.128 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -125.678257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.678257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.678257 (E_RNA) where: Base-Base interactions energy: -55.303 where: short stacking energy: -43.831 Base-Backbone interact. energy: -0.053 local terms energy: -70.322480 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -10.868 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: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -108.789251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.789251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.789251 (E_RNA) where: Base-Base interactions energy: -39.054 where: short stacking energy: -34.520 Base-Backbone interact. energy: -0.096 local terms energy: -69.639781 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -5.321 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -115.674881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.674881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.674881 (E_RNA) where: Base-Base interactions energy: -49.160 where: short stacking energy: -34.671 Base-Backbone interact. energy: -0.206 local terms energy: -66.308762 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -155.577839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.577839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.577839 (E_RNA) where: Base-Base interactions energy: -85.724 where: short stacking energy: -42.678 Base-Backbone interact. energy: -0.560 local terms energy: -69.293346 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -1.102 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: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -336.242426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.242426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.242426 (E_RNA) where: Base-Base interactions energy: -223.363 where: short stacking energy: -112.152 Base-Backbone interact. energy: -0.241 local terms energy: -112.638757 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -295.315945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.315945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.315945 (E_RNA) where: Base-Base interactions energy: -192.987 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.930 local terms energy: -101.399741 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -291.520755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.520755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.520755 (E_RNA) where: Base-Base interactions energy: -193.059 where: short stacking energy: -90.035 Base-Backbone interact. energy: -0.595 local terms energy: -97.867180 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -27.694 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -292.992090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.992090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.992090 (E_RNA) where: Base-Base interactions energy: -198.925 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.496 local terms energy: -93.571149 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -29.997 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -248.814253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.814253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.814253 (E_RNA) where: Base-Base interactions energy: -157.044 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.203 local terms energy: -91.566760 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -16.471 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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -238.008470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.008470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.008470 (E_RNA) where: Base-Base interactions energy: -167.589 where: short stacking energy: -76.977 Base-Backbone interact. energy: -0.180 local terms energy: -70.239924 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -118.453741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.453741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.453741 (E_RNA) where: Base-Base interactions energy: -40.483 where: short stacking energy: -36.189 Base-Backbone interact. energy: -0.075 local terms energy: -77.895375 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -4.786 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: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -114.625261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.625261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.625261 (E_RNA) where: Base-Base interactions energy: -45.245 where: short stacking energy: -44.192 Base-Backbone interact. energy: -0.129 local terms energy: -69.250585 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: 3.321 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -174.209044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.209044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.209044 (E_RNA) where: Base-Base interactions energy: -103.814 where: short stacking energy: -45.959 Base-Backbone interact. energy: -0.257 local terms energy: -70.138059 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -107.841606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.841606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.841606 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -42.715 Base-Backbone interact. energy: -0.714 local terms energy: -63.427038 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -10.008 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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -338.990552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.990552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.990552 (E_RNA) where: Base-Base interactions energy: -238.406 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.590 local terms energy: -99.995007 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -27.789 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: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -291.616412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.616412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.616412 (E_RNA) where: Base-Base interactions energy: -195.573 where: short stacking energy: -83.025 Base-Backbone interact. energy: -0.809 local terms energy: -95.233946 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -13.655 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -305.185026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.185026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.185026 (E_RNA) where: Base-Base interactions energy: -199.518 where: short stacking energy: -94.608 Base-Backbone interact. energy: -0.756 local terms energy: -104.910933 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -27.105 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -303.301951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.301951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.301951 (E_RNA) where: Base-Base interactions energy: -201.705 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.365 local terms energy: -101.232146 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -25.650 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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -245.579270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.579270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.579270 (E_RNA) where: Base-Base interactions energy: -151.916 where: short stacking energy: -78.644 Base-Backbone interact. energy: -1.856 local terms energy: -91.806632 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -13.026 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -242.696851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.696851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.696851 (E_RNA) where: Base-Base interactions energy: -152.166 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.092 local terms energy: -90.439342 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -10.988 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -138.591331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.591331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.591331 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -52.803 Base-Backbone interact. energy: -0.095 local terms energy: -81.871747 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -161.464463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.464463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.464463 (E_RNA) where: Base-Base interactions energy: -92.829 where: short stacking energy: -46.344 Base-Backbone interact. energy: -1.893 local terms energy: -66.742786 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -112.125099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.125099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.125099 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -40.904 Base-Backbone interact. energy: 0.400 local terms energy: -68.977103 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -12.443 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -101.839506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.839506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.839506 (E_RNA) where: Base-Base interactions energy: -41.100 where: short stacking energy: -33.609 Base-Backbone interact. energy: -0.183 local terms energy: -60.556818 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: 3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -335.027729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.027729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.027729 (E_RNA) where: Base-Base interactions energy: -220.410 where: short stacking energy: -107.493 Base-Backbone interact. energy: 1.193 local terms energy: -115.810890 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -31.905 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: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -302.666758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.666758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.666758 (E_RNA) where: Base-Base interactions energy: -198.897 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.803 local terms energy: -102.967229 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -28.646 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: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -302.157423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.157423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.157423 (E_RNA) where: Base-Base interactions energy: -193.558 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.898 local terms energy: -107.701384 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -290.464187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.464187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.464187 (E_RNA) where: Base-Base interactions energy: -203.881 where: short stacking energy: -92.923 Base-Backbone interact. energy: -0.323 local terms energy: -86.260255 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -21.492 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: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -246.889377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.889377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.889377 (E_RNA) where: Base-Base interactions energy: -160.971 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.258 local terms energy: -85.660142 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -249.006294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.006294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.006294 (E_RNA) where: Base-Base interactions energy: -162.857 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.271 local terms energy: -85.878323 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -14.597 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: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -149.492696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.492696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.492696 (E_RNA) where: Base-Base interactions energy: -81.492 where: short stacking energy: -37.636 Base-Backbone interact. energy: -0.457 local terms energy: -67.543921 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -3.783 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: 172 Temperature: 1.250000 Total energy: -127.859091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.859091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.859091 (E_RNA) where: Base-Base interactions energy: -59.082 where: short stacking energy: -46.309 Base-Backbone interact. energy: -0.252 local terms energy: -68.525297 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -92.404290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.404290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.404290 (E_RNA) where: Base-Base interactions energy: -36.404 where: short stacking energy: -33.430 Base-Backbone interact. energy: 1.296 local terms energy: -57.296227 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -99.062896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.062896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.062896 (E_RNA) where: Base-Base interactions energy: -36.054 where: short stacking energy: -32.724 Base-Backbone interact. energy: 0.609 local terms energy: -63.618253 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -1.956 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -338.738683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.738683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.738683 (E_RNA) where: Base-Base interactions energy: -232.183 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.304 local terms energy: -106.252205 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -30.138 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -317.357736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.357736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.357736 (E_RNA) where: Base-Base interactions energy: -205.478 where: short stacking energy: -106.340 Base-Backbone interact. energy: -0.021 local terms energy: -111.858788 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -30.520 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: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -293.744979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.744979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.744979 (E_RNA) where: Base-Base interactions energy: -196.698 where: short stacking energy: -93.315 Base-Backbone interact. energy: -0.125 local terms energy: -96.922187 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -283.335638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.335638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.335638 (E_RNA) where: Base-Base interactions energy: -189.738 where: short stacking energy: -96.708 Base-Backbone interact. energy: -1.066 local terms energy: -92.531299 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -257.964477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.964477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.964477 (E_RNA) where: Base-Base interactions energy: -172.022 where: short stacking energy: -79.767 Base-Backbone interact. energy: -1.157 local terms energy: -84.785478 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -16.654 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -235.204014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.204014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.204014 (E_RNA) where: Base-Base interactions energy: -147.480 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.213 local terms energy: -87.511587 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -17.740 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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -164.078673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.078673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.078673 (E_RNA) where: Base-Base interactions energy: -81.646 where: short stacking energy: -44.661 Base-Backbone interact. energy: -0.158 local terms energy: -82.274677 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -5.340 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: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -119.688144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.688144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.688144 (E_RNA) where: Base-Base interactions energy: -56.124 where: short stacking energy: -33.820 Base-Backbone interact. energy: -0.511 local terms energy: -63.053199 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -105.264529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.264529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.264529 (E_RNA) where: Base-Base interactions energy: -45.099 where: short stacking energy: -28.938 Base-Backbone interact. energy: -0.420 local terms energy: -59.745397 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -104.310906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.310906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.310906 (E_RNA) where: Base-Base interactions energy: -45.925 where: short stacking energy: -28.568 Base-Backbone interact. energy: 1.024 local terms energy: -59.410853 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -6.241 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -337.000974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.000974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.000974 (E_RNA) where: Base-Base interactions energy: -226.927 where: short stacking energy: -93.127 Base-Backbone interact. energy: -2.374 local terms energy: -107.699184 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -304.440100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.440100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.440100 (E_RNA) where: Base-Base interactions energy: -201.662 where: short stacking energy: -112.633 Base-Backbone interact. energy: -0.039 local terms energy: -102.739334 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -33.020 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -287.888468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.888468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.888468 (E_RNA) where: Base-Base interactions energy: -187.691 where: short stacking energy: -88.639 Base-Backbone interact. energy: -0.663 local terms energy: -99.534488 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -12.985 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: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -287.043415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.043415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.043415 (E_RNA) where: Base-Base interactions energy: -186.546 where: short stacking energy: -80.633 Base-Backbone interact. energy: -0.176 local terms energy: -100.320849 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -232.001032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.001032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.001032 (E_RNA) where: Base-Base interactions energy: -148.247 where: short stacking energy: -72.267 Base-Backbone interact. energy: -0.721 local terms energy: -83.033080 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -251.222989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.222989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.222989 (E_RNA) where: Base-Base interactions energy: -159.136 where: short stacking energy: -68.544 Base-Backbone interact. energy: -0.736 local terms energy: -91.350470 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -17.994 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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -129.290478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.290478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.290478 (E_RNA) where: Base-Base interactions energy: -56.900 where: short stacking energy: -47.746 Base-Backbone interact. energy: -0.250 local terms energy: -72.140924 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -128.594521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.594521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.594521 (E_RNA) where: Base-Base interactions energy: -58.234 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.393 local terms energy: -69.967318 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: 1.596 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: 174 Temperature: 1.300000 Total energy: -105.547518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.547518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.547518 (E_RNA) where: Base-Base interactions energy: -38.269 where: short stacking energy: -38.040 Base-Backbone interact. energy: -0.175 local terms energy: -67.102966 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -10.454 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -102.421804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.421804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.421804 (E_RNA) where: Base-Base interactions energy: -34.766 where: short stacking energy: -31.307 Base-Backbone interact. energy: -0.029 local terms energy: -67.626843 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -5.087 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: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -337.231990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.231990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.231990 (E_RNA) where: Base-Base interactions energy: -232.523 where: short stacking energy: -93.836 Base-Backbone interact. energy: 0.367 local terms energy: -105.076891 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -27.772 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -304.385192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.385192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.385192 (E_RNA) where: Base-Base interactions energy: -203.170 where: short stacking energy: -91.471 Base-Backbone interact. energy: -0.017 local terms energy: -101.198097 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -31.614 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: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -294.708408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.708408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.708408 (E_RNA) where: Base-Base interactions energy: -196.837 where: short stacking energy: -96.570 Base-Backbone interact. energy: -1.035 local terms energy: -96.836696 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -261.167774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.167774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.167774 (E_RNA) where: Base-Base interactions energy: -158.732 where: short stacking energy: -76.349 Base-Backbone interact. energy: -0.101 local terms energy: -102.334295 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -14.120 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -275.987587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.987587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.987587 (E_RNA) where: Base-Base interactions energy: -176.219 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.066 local terms energy: -99.702683 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -24.553 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: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -235.483584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.483584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.483584 (E_RNA) where: Base-Base interactions energy: -142.302 where: short stacking energy: -71.216 Base-Backbone interact. energy: -0.201 local terms energy: -92.981350 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.423 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -152.571311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.571311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.571311 (E_RNA) where: Base-Base interactions energy: -80.828 where: short stacking energy: -45.785 Base-Backbone interact. energy: -0.324 local terms energy: -71.418970 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -122.422505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.422505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.422505 (E_RNA) where: Base-Base interactions energy: -50.380 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.085 local terms energy: -71.956685 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -9.009 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: 175 Temperature: 1.300000 Total energy: -120.253511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.253511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.253511 (E_RNA) where: Base-Base interactions energy: -55.411 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.004 local terms energy: -64.838541 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -8.876 flat angles P-C4'-P energy: -1.535 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -107.075627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.075627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.075627 (E_RNA) where: Base-Base interactions energy: -46.841 where: short stacking energy: -33.174 Base-Backbone interact. energy: -0.277 local terms energy: -59.958204 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: 3.189 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -306.588631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.588631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.588631 (E_RNA) where: Base-Base interactions energy: -195.884 where: short stacking energy: -92.096 Base-Backbone interact. energy: -0.000 local terms energy: -110.704337 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -29.613 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: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -331.416142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.416142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.416142 (E_RNA) where: Base-Base interactions energy: -222.543 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.013 local terms energy: -108.859400 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -286.251644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.251644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.251644 (E_RNA) where: Base-Base interactions energy: -198.197 where: short stacking energy: -88.501 Base-Backbone interact. energy: -0.470 local terms energy: -87.583967 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -16.926 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: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -255.142427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.142427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.142427 (E_RNA) where: Base-Base interactions energy: -156.673 where: short stacking energy: -82.828 Base-Backbone interact. energy: -0.611 local terms energy: -97.857949 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -8.154 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: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -242.115114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.115114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.115114 (E_RNA) where: Base-Base interactions energy: -150.513 where: short stacking energy: -79.532 Base-Backbone interact. energy: -0.042 local terms energy: -91.561025 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -264.048457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.048457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.048457 (E_RNA) where: Base-Base interactions energy: -175.936 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.566 local terms energy: -87.546161 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -19.803 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -133.165865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.165865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.165865 (E_RNA) where: Base-Base interactions energy: -54.166 where: short stacking energy: -47.106 Base-Backbone interact. energy: -0.107 local terms energy: -78.893804 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -10.663 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: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -144.579035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.579035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.579035 (E_RNA) where: Base-Base interactions energy: -74.452 where: short stacking energy: -37.995 Base-Backbone interact. energy: -0.258 local terms energy: -69.869061 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -7.322 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -103.703596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.703596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.703596 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -41.773 Base-Backbone interact. energy: -0.440 local terms energy: -61.489982 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -2.905 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: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -110.998951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.998951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.998951 (E_RNA) where: Base-Base interactions energy: -47.151 where: short stacking energy: -26.469 Base-Backbone interact. energy: -0.697 local terms energy: -63.151238 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -15.258 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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -311.751415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.751415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.751415 (E_RNA) where: Base-Base interactions energy: -207.068 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.589 local terms energy: -104.095253 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -15.597 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -331.948096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.948096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.948096 (E_RNA) where: Base-Base interactions energy: -220.902 where: short stacking energy: -100.806 Base-Backbone interact. energy: -0.012 local terms energy: -111.033931 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -29.327 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -311.171596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.171596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.171596 (E_RNA) where: Base-Base interactions energy: -209.887 where: short stacking energy: -103.124 Base-Backbone interact. energy: -1.445 local terms energy: -99.840132 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -31.690 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: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -279.338923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.338923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.338923 (E_RNA) where: Base-Base interactions energy: -176.851 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.304 local terms energy: -102.184427 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -253.495205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.495205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.495205 (E_RNA) where: Base-Base interactions energy: -155.884 where: short stacking energy: -75.814 Base-Backbone interact. energy: -0.050 local terms energy: -97.560874 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -19.284 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -261.663946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.663946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.663946 (E_RNA) where: Base-Base interactions energy: -177.996 where: short stacking energy: -83.472 Base-Backbone interact. energy: -0.319 local terms energy: -83.348704 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -22.828 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -126.986305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.986305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.986305 (E_RNA) where: Base-Base interactions energy: -49.355 where: short stacking energy: -35.378 Base-Backbone interact. energy: -0.257 local terms energy: -77.373955 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -120.217335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.217335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.217335 (E_RNA) where: Base-Base interactions energy: -52.559 where: short stacking energy: -34.841 Base-Backbone interact. energy: -0.191 local terms energy: -67.467792 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -108.460489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.460489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.460489 (E_RNA) where: Base-Base interactions energy: -43.679 where: short stacking energy: -30.214 Base-Backbone interact. energy: -1.298 local terms energy: -63.483588 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -3.589 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: 177 Temperature: 1.350000 Total energy: -99.965577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.965577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.965577 (E_RNA) where: Base-Base interactions energy: -36.452 where: short stacking energy: -36.452 Base-Backbone interact. energy: 4.326 local terms energy: -67.839500 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -8.384 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -341.439699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.439699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.439699 (E_RNA) where: Base-Base interactions energy: -226.431 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.608 local terms energy: -114.400182 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -32.874 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -305.744990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.744990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.744990 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.102 local terms energy: -104.401166 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -28.267 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: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -283.628536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.628536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.628536 (E_RNA) where: Base-Base interactions energy: -182.800 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.834 local terms energy: -99.994956 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.430 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -286.390449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.390449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.390449 (E_RNA) where: Base-Base interactions energy: -197.207 where: short stacking energy: -90.637 Base-Backbone interact. energy: -0.182 local terms energy: -89.001571 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -272.173927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.173927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.173927 (E_RNA) where: Base-Base interactions energy: -176.523 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.210 local terms energy: -95.441032 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -14.271 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -244.114861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.114861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.114861 (E_RNA) where: Base-Base interactions energy: -145.822 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.256 local terms energy: -98.036552 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -12.992 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: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -130.858012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.858012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.858012 (E_RNA) where: Base-Base interactions energy: -57.309 where: short stacking energy: -49.916 Base-Backbone interact. energy: -0.572 local terms energy: -72.977885 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -114.628753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.628753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.628753 (E_RNA) where: Base-Base interactions energy: -46.441 where: short stacking energy: -38.730 Base-Backbone interact. energy: -0.389 local terms energy: -67.798597 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -121.629232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.629232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.629232 (E_RNA) where: Base-Base interactions energy: -62.851 where: short stacking energy: -33.900 Base-Backbone interact. energy: -0.026 local terms energy: -58.751783 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: 0.032 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: 178 Temperature: 1.350000 Total energy: -106.349264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.349264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.349264 (E_RNA) where: Base-Base interactions energy: -44.914 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.305 local terms energy: -61.129628 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -10.093 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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -336.588175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.588175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.588175 (E_RNA) where: Base-Base interactions energy: -220.344 where: short stacking energy: -94.852 Base-Backbone interact. energy: -0.531 local terms energy: -115.712869 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -29.208 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -319.389304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.389304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.389304 (E_RNA) where: Base-Base interactions energy: -209.013 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.492 local terms energy: -109.883926 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -281.071277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.071277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.071277 (E_RNA) where: Base-Base interactions energy: -183.031 where: short stacking energy: -94.734 Base-Backbone interact. energy: -2.236 local terms energy: -95.803385 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -287.983516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.983516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.983516 (E_RNA) where: Base-Base interactions energy: -199.104 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.312 local terms energy: -88.567328 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -275.158390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.158390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.158390 (E_RNA) where: Base-Base interactions energy: -182.121 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.139 local terms energy: -92.898416 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -25.222 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -242.324399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.324399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.324399 (E_RNA) where: Base-Base interactions energy: -149.228 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.182 local terms energy: -92.914968 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -23.600 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: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -171.042380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.042380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.042380 (E_RNA) where: Base-Base interactions energy: -104.989 where: short stacking energy: -60.110 Base-Backbone interact. energy: -0.212 local terms energy: -65.840867 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -3.625 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -120.806995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.806995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.806995 (E_RNA) where: Base-Base interactions energy: -51.922 where: short stacking energy: -45.701 Base-Backbone interact. energy: -0.475 local terms energy: -68.410643 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -114.534573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.534573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.534573 (E_RNA) where: Base-Base interactions energy: -49.243 where: short stacking energy: -30.038 Base-Backbone interact. energy: -0.308 local terms energy: -64.983655 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: 0.793 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: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -109.611696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.611696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.611696 (E_RNA) where: Base-Base interactions energy: -45.595 where: short stacking energy: -44.201 Base-Backbone interact. energy: -0.038 local terms energy: -63.978388 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -335.270391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.270391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.270391 (E_RNA) where: Base-Base interactions energy: -225.029 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.026 local terms energy: -110.215124 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -313.637934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.637934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.637934 (E_RNA) where: Base-Base interactions energy: -203.586 where: short stacking energy: -100.022 Base-Backbone interact. energy: -0.003 local terms energy: -110.049677 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -32.640 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -300.028947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.028947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.028947 (E_RNA) where: Base-Base interactions energy: -206.454 where: short stacking energy: -87.440 Base-Backbone interact. energy: -0.102 local terms energy: -93.473117 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -10.920 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: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -268.814437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.814437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.814437 (E_RNA) where: Base-Base interactions energy: -169.441 where: short stacking energy: -81.065 Base-Backbone interact. energy: -0.055 local terms energy: -99.318137 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -21.861 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -282.295849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.295849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.295849 (E_RNA) where: Base-Base interactions energy: -183.817 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.189 local terms energy: -98.290415 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -11.826 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -235.488425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.488425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.488425 (E_RNA) where: Base-Base interactions energy: -146.641 where: short stacking energy: -71.062 Base-Backbone interact. energy: -0.055 local terms energy: -88.792991 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -15.843 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -237.362366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.362366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.362366 (E_RNA) where: Base-Base interactions energy: -156.498 where: short stacking energy: -66.104 Base-Backbone interact. energy: -0.102 local terms energy: -80.761859 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -15.427 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -115.156484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.156484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.156484 (E_RNA) where: Base-Base interactions energy: -55.356 where: short stacking energy: -33.499 Base-Backbone interact. energy: 0.042 local terms energy: -59.841794 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -6.831 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: 180 Temperature: 1.300000 Total energy: -109.200233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.200233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.200233 (E_RNA) where: Base-Base interactions energy: -44.530 where: short stacking energy: -38.233 Base-Backbone interact. energy: -1.148 local terms energy: -63.521699 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -3.824 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -111.105079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.105079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.105079 (E_RNA) where: Base-Base interactions energy: -41.045 where: short stacking energy: -36.807 Base-Backbone interact. energy: -0.215 local terms energy: -69.845478 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -333.673102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.673102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.673102 (E_RNA) where: Base-Base interactions energy: -221.948 where: short stacking energy: -88.293 Base-Backbone interact. energy: -1.106 local terms energy: -110.618394 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -27.099 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -306.491545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.491545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.491545 (E_RNA) where: Base-Base interactions energy: -201.682 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.198 local terms energy: -104.610684 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -30.482 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -295.607436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.607436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.607436 (E_RNA) where: Base-Base interactions energy: -196.436 where: short stacking energy: -85.994 Base-Backbone interact. energy: -0.548 local terms energy: -98.623073 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -12.225 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -278.460602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.460602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.460602 (E_RNA) where: Base-Base interactions energy: -177.016 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.023 local terms energy: -101.421803 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -17.486 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -250.744265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.744265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.744265 (E_RNA) where: Base-Base interactions energy: -155.999 where: short stacking energy: -76.192 Base-Backbone interact. energy: -0.439 local terms energy: -94.305551 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -20.173 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: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -236.226646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.226646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.226646 (E_RNA) where: Base-Base interactions energy: -145.850 where: short stacking energy: -65.814 Base-Backbone interact. energy: -1.176 local terms energy: -89.201311 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -17.370 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -242.499058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.499058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.499058 (E_RNA) where: Base-Base interactions energy: -141.332 where: short stacking energy: -70.077 Base-Backbone interact. energy: -0.681 local terms energy: -100.485866 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -11.466 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -128.171300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.171300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.171300 (E_RNA) where: Base-Base interactions energy: -56.359 where: short stacking energy: -39.263 Base-Backbone interact. energy: -1.822 local terms energy: -69.989631 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -112.276775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.276775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.276775 (E_RNA) where: Base-Base interactions energy: -47.037 where: short stacking energy: -27.547 Base-Backbone interact. energy: -0.675 local terms energy: -64.564624 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -5.715 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -141.187609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.187609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.187609 (E_RNA) where: Base-Base interactions energy: -77.317 where: short stacking energy: -46.034 Base-Backbone interact. energy: -1.070 local terms energy: -62.800531 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: 0.941 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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -334.273808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.273808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.273808 (E_RNA) where: Base-Base interactions energy: -223.147 where: short stacking energy: -105.178 Base-Backbone interact. energy: -0.008 local terms energy: -111.118503 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -311.797325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.797325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.797325 (E_RNA) where: Base-Base interactions energy: -205.888 where: short stacking energy: -97.710 Base-Backbone interact. energy: -0.020 local terms energy: -105.888743 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -31.314 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: 182 Temperature: 1.000000 Total energy: -302.053828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.053828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.053828 (E_RNA) where: Base-Base interactions energy: -203.583 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.031 local terms energy: -98.440060 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -27.559 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -296.292334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.292334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.292334 (E_RNA) where: Base-Base interactions energy: -185.665 where: short stacking energy: -91.365 Base-Backbone interact. energy: -2.179 local terms energy: -108.448353 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -32.286 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -246.249800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.249800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.249800 (E_RNA) where: Base-Base interactions energy: -161.572 where: short stacking energy: -80.056 Base-Backbone interact. energy: -0.082 local terms energy: -84.596483 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -247.295469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.295469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.295469 (E_RNA) where: Base-Base interactions energy: -155.903 where: short stacking energy: -77.095 Base-Backbone interact. energy: -0.131 local terms energy: -91.261969 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -14.582 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -233.618397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.618397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.618397 (E_RNA) where: Base-Base interactions energy: -141.352 where: short stacking energy: -69.943 Base-Backbone interact. energy: 0.075 local terms energy: -92.340966 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -21.487 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -115.607382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.607382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.607382 (E_RNA) where: Base-Base interactions energy: -49.432 where: short stacking energy: -30.941 Base-Backbone interact. energy: -1.243 local terms energy: -64.932446 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -16.211 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -126.720176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.720176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.720176 (E_RNA) where: Base-Base interactions energy: -60.862 where: short stacking energy: -42.407 Base-Backbone interact. energy: -0.209 local terms energy: -65.649030 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -2.268 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: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -101.192849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.192849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.192849 (E_RNA) where: Base-Base interactions energy: -31.607 where: short stacking energy: -29.184 Base-Backbone interact. energy: -0.247 local terms energy: -69.338615 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -2.821 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: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -332.758821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.758821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.758821 (E_RNA) where: Base-Base interactions energy: -229.089 where: short stacking energy: -106.195 Base-Backbone interact. energy: -0.018 local terms energy: -103.651945 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -31.217 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -309.403461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.403461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.403461 (E_RNA) where: Base-Base interactions energy: -200.172 where: short stacking energy: -92.671 Base-Backbone interact. energy: -1.514 local terms energy: -107.717936 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -25.660 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: 183 Temperature: 1.000000 Total energy: -306.342171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.342171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.342171 (E_RNA) where: Base-Base interactions energy: -204.390 where: short stacking energy: -90.973 Base-Backbone interact. energy: -1.523 local terms energy: -100.429421 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -25.117 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -273.631180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.631180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.631180 (E_RNA) where: Base-Base interactions energy: -173.391 where: short stacking energy: -89.018 Base-Backbone interact. energy: -0.022 local terms energy: -100.217933 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.251 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: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -284.357419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.357419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.357419 (E_RNA) where: Base-Base interactions energy: -178.040 where: short stacking energy: -95.579 Base-Backbone interact. energy: -1.108 local terms energy: -105.209677 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -242.589293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.589293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.589293 (E_RNA) where: Base-Base interactions energy: -150.558 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.809 local terms energy: -91.222250 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -19.918 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -235.622860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.622860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.622860 (E_RNA) where: Base-Base interactions energy: -140.029 where: short stacking energy: -64.888 Base-Backbone interact. energy: -1.068 local terms energy: -94.525735 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -15.386 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -120.411565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.411565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.411565 (E_RNA) where: Base-Base interactions energy: -55.525 where: short stacking energy: -29.953 Base-Backbone interact. energy: -0.361 local terms energy: -64.525464 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -109.052003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.052003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.052003 (E_RNA) where: Base-Base interactions energy: -36.423 where: short stacking energy: -28.142 Base-Backbone interact. energy: 0.074 local terms energy: -72.702740 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -107.350070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.350070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.350070 (E_RNA) where: Base-Base interactions energy: -36.612 where: short stacking energy: -28.477 Base-Backbone interact. energy: -0.487 local terms energy: -70.251421 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -1.874 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -320.020824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.020824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.020824 (E_RNA) where: Base-Base interactions energy: -211.982 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.063 local terms energy: -107.975882 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -28.092 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -326.830182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.830182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.830182 (E_RNA) where: Base-Base interactions energy: -220.337 where: short stacking energy: -92.612 Base-Backbone interact. energy: -0.890 local terms energy: -105.603290 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -30.024 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -285.411596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.411596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.411596 (E_RNA) where: Base-Base interactions energy: -181.241 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.035 local terms energy: -104.135592 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -15.375 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -266.017554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.017554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.017554 (E_RNA) where: Base-Base interactions energy: -173.467 where: short stacking energy: -97.097 Base-Backbone interact. energy: -0.193 local terms energy: -92.357625 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -27.374 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -252.959786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.959786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.959786 (E_RNA) where: Base-Base interactions energy: -163.561 where: short stacking energy: -78.957 Base-Backbone interact. energy: -0.079 local terms energy: -89.320156 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -22.650 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -276.629651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.629651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.629651 (E_RNA) where: Base-Base interactions energy: -177.816 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.216 local terms energy: -98.597877 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -27.932 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -235.429073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.429073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.429073 (E_RNA) where: Base-Base interactions energy: -150.236 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.302 local terms energy: -84.891935 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -12.919 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: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -111.934150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.934150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.934150 (E_RNA) where: Base-Base interactions energy: -43.078 where: short stacking energy: -27.780 Base-Backbone interact. energy: -0.864 local terms energy: -67.991521 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -6.324 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -107.411372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.411372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.411372 (E_RNA) where: Base-Base interactions energy: -38.149 where: short stacking energy: -34.636 Base-Backbone interact. energy: -2.313 local terms energy: -66.949569 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -3.410 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: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -111.368817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.368817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.368817 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -29.848 Base-Backbone interact. energy: -0.872 local terms energy: -61.533552 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: 3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -310.739837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.739837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.739837 (E_RNA) where: Base-Base interactions energy: -219.264 where: short stacking energy: -104.265 Base-Backbone interact. energy: 0.210 local terms energy: -91.685988 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -326.934202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.934202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.934202 (E_RNA) where: Base-Base interactions energy: -214.583 where: short stacking energy: -103.036 Base-Backbone interact. energy: -0.077 local terms energy: -112.274156 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -28.031 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -298.447706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.447706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.447706 (E_RNA) where: Base-Base interactions energy: -198.667 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.609 local terms energy: -99.171633 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -253.321896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.321896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.321896 (E_RNA) where: Base-Base interactions energy: -158.588 where: short stacking energy: -75.972 Base-Backbone interact. energy: -0.586 local terms energy: -94.147817 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -256.055274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.055274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.055274 (E_RNA) where: Base-Base interactions energy: -169.892 where: short stacking energy: -85.732 Base-Backbone interact. energy: -0.355 local terms energy: -85.808390 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -270.908145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.908145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.908145 (E_RNA) where: Base-Base interactions energy: -175.417 where: short stacking energy: -80.764 Base-Backbone interact. energy: -0.699 local terms energy: -94.791841 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -10.945 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: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -239.946196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.946196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.946196 (E_RNA) where: Base-Base interactions energy: -144.927 where: short stacking energy: -67.084 Base-Backbone interact. energy: -1.676 local terms energy: -93.343152 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -16.116 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: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -124.817776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.817776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.817776 (E_RNA) where: Base-Base interactions energy: -44.026 where: short stacking energy: -39.879 Base-Backbone interact. energy: 0.812 local terms energy: -81.603632 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -11.394 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -100.650413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.650413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.650413 (E_RNA) where: Base-Base interactions energy: -30.739 where: short stacking energy: -30.739 Base-Backbone interact. energy: -0.060 local terms energy: -69.850463 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: 1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -111.262310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.262310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.262310 (E_RNA) where: Base-Base interactions energy: -38.801 where: short stacking energy: -29.646 Base-Backbone interact. energy: 0.051 local terms energy: -72.511897 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -11.199 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -334.604335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.604335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604335 (E_RNA) where: Base-Base interactions energy: -227.401 where: short stacking energy: -101.806 Base-Backbone interact. energy: -0.620 local terms energy: -106.583603 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -31.480 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -311.670768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.670768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.670768 (E_RNA) where: Base-Base interactions energy: -210.448 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.876 local terms energy: -100.346450 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -28.944 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -285.786612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.786612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.786612 (E_RNA) where: Base-Base interactions energy: -187.913 where: short stacking energy: -88.763 Base-Backbone interact. energy: -0.373 local terms energy: -97.500781 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -13.563 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: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -263.066112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.066112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.066112 (E_RNA) where: Base-Base interactions energy: -163.443 where: short stacking energy: -83.023 Base-Backbone interact. energy: -0.103 local terms energy: -99.520845 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -26.152 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -275.127639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.127639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.127639 (E_RNA) where: Base-Base interactions energy: -170.633 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.057 local terms energy: -104.437523 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -242.059266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.059266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.059266 (E_RNA) where: Base-Base interactions energy: -157.359 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.885 local terms energy: -83.816140 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -17.892 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -249.146519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.146519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.146519 (E_RNA) where: Base-Base interactions energy: -151.214 where: short stacking energy: -76.300 Base-Backbone interact. energy: -0.719 local terms energy: -97.214200 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -21.523 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: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -112.446498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.446498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.446498 (E_RNA) where: Base-Base interactions energy: -47.493 where: short stacking energy: -37.603 Base-Backbone interact. energy: 0.756 local terms energy: -65.709013 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -4.916 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: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -104.889818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.889818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.889818 (E_RNA) where: Base-Base interactions energy: -37.832 where: short stacking energy: -32.075 Base-Backbone interact. energy: -0.251 local terms energy: -66.807527 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -13.869 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: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -99.282313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.282313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.282313 (E_RNA) where: Base-Base interactions energy: -39.948 where: short stacking energy: -34.593 Base-Backbone interact. energy: -0.318 local terms energy: -59.016449 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -1.557 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -334.758253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.758253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.758253 (E_RNA) where: Base-Base interactions energy: -227.144 where: short stacking energy: -97.614 Base-Backbone interact. energy: -0.097 local terms energy: -107.517381 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -25.457 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -296.400202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.400202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.400202 (E_RNA) where: Base-Base interactions energy: -199.670 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.026 local terms energy: -96.704603 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -14.919 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -300.077766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.077766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.077766 (E_RNA) where: Base-Base interactions energy: -196.756 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.007 local terms energy: -103.314913 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -276.314326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.314326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.314326 (E_RNA) where: Base-Base interactions energy: -180.752 where: short stacking energy: -91.177 Base-Backbone interact. energy: -0.855 local terms energy: -94.707035 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -25.278 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: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -259.224806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.224806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.224806 (E_RNA) where: Base-Base interactions energy: -155.449 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.124 local terms energy: -103.651082 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -13.904 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: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -239.763309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.763309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.763309 (E_RNA) where: Base-Base interactions energy: -152.358 where: short stacking energy: -68.953 Base-Backbone interact. energy: -0.119 local terms energy: -87.286807 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.544 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -237.581932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.581932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.581932 (E_RNA) where: Base-Base interactions energy: -142.925 where: short stacking energy: -65.301 Base-Backbone interact. energy: -0.057 local terms energy: -94.600306 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -14.067 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -162.953273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.953273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.953273 (E_RNA) where: Base-Base interactions energy: -86.911 where: short stacking energy: -49.121 Base-Backbone interact. energy: -0.201 local terms energy: -75.840881 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -6.885 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: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -116.420867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.420867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.420867 (E_RNA) where: Base-Base interactions energy: -35.614 where: short stacking energy: -31.751 Base-Backbone interact. energy: 1.654 local terms energy: -82.460818 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -17.660 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: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -108.935017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.935017 (E_RNA) where: Base-Base interactions energy: -37.731 where: short stacking energy: -37.731 Base-Backbone interact. energy: 0.376 local terms energy: -71.580565 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -331.127132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.127132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.127132 (E_RNA) where: Base-Base interactions energy: -221.194 where: short stacking energy: -103.403 Base-Backbone interact. energy: -0.135 local terms energy: -109.798342 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -27.548 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: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -296.951518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.951518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.951518 (E_RNA) where: Base-Base interactions energy: -198.265 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.017 local terms energy: -98.669581 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -20.228 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: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -292.424886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.424886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.424886 (E_RNA) where: Base-Base interactions energy: -189.792 where: short stacking energy: -89.240 Base-Backbone interact. energy: -0.384 local terms energy: -102.248979 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -302.850500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.850500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.850500 (E_RNA) where: Base-Base interactions energy: -202.363 where: short stacking energy: -92.060 Base-Backbone interact. energy: -0.075 local terms energy: -100.412746 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -30.817 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -259.223908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.223908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.223908 (E_RNA) where: Base-Base interactions energy: -172.590 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.844 local terms energy: -85.790274 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -258.303230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.303230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.303230 (E_RNA) where: Base-Base interactions energy: -166.503 where: short stacking energy: -80.135 Base-Backbone interact. energy: 2.153 local terms energy: -93.953081 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -19.669 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: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -241.744388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.744388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.744388 (E_RNA) where: Base-Base interactions energy: -149.417 where: short stacking energy: -75.468 Base-Backbone interact. energy: -0.209 local terms energy: -92.117992 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -183.775869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.775869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.775869 (E_RNA) where: Base-Base interactions energy: -110.526 where: short stacking energy: -62.479 Base-Backbone interact. energy: -0.443 local terms energy: -72.807226 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -8.748 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -113.496394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.496394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.496394 (E_RNA) where: Base-Base interactions energy: -39.152 where: short stacking energy: -38.312 Base-Backbone interact. energy: -0.332 local terms energy: -74.012566 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -106.962117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.962117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.962117 (E_RNA) where: Base-Base interactions energy: -39.417 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.339 local terms energy: -67.205667 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -335.311487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.311487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.311487 (E_RNA) where: Base-Base interactions energy: -231.822 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.336 local terms energy: -103.153810 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -30.427 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: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -303.169667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.169667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.169667 (E_RNA) where: Base-Base interactions energy: -203.717 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.065 local terms energy: -99.387718 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -15.102 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -296.468264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.468264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.468264 (E_RNA) where: Base-Base interactions energy: -187.635 where: short stacking energy: -96.478 Base-Backbone interact. energy: -0.009 local terms energy: -108.824573 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -30.429 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -295.977511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.977511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.977511 (E_RNA) where: Base-Base interactions energy: -193.945 where: short stacking energy: -85.714 Base-Backbone interact. energy: -0.254 local terms energy: -101.778273 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -250.886145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.886145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.886145 (E_RNA) where: Base-Base interactions energy: -158.848 where: short stacking energy: -81.505 Base-Backbone interact. energy: -1.115 local terms energy: -90.922609 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -238.157612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.157612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.157612 (E_RNA) where: Base-Base interactions energy: -150.789 where: short stacking energy: -77.319 Base-Backbone interact. energy: -0.661 local terms energy: -86.706983 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -22.457 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -245.082334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.082334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.082334 (E_RNA) where: Base-Base interactions energy: -152.723 where: short stacking energy: -72.010 Base-Backbone interact. energy: -0.014 local terms energy: -92.344886 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -20.457 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: 189 Temperature: 1.250000 Total energy: -120.941829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.941829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.941829 (E_RNA) where: Base-Base interactions energy: -51.046 where: short stacking energy: -38.681 Base-Backbone interact. energy: -0.676 local terms energy: -69.219721 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -6.586 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -109.127953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.127953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.127953 (E_RNA) where: Base-Base interactions energy: -53.915 where: short stacking energy: -38.872 Base-Backbone interact. energy: 0.706 local terms energy: -55.919151 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -8.896 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -110.948030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.948030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.948030 (E_RNA) where: Base-Base interactions energy: -43.230 where: short stacking energy: -28.880 Base-Backbone interact. energy: -0.240 local terms energy: -67.478024 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -3.234 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: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -320.682612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.682612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.682612 (E_RNA) where: Base-Base interactions energy: -214.960 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.026 local terms energy: -105.696181 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -26.798 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -326.520047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.520047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.520047 (E_RNA) where: Base-Base interactions energy: -220.663 where: short stacking energy: -96.521 Base-Backbone interact. energy: -0.501 local terms energy: -105.356469 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -29.375 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -306.354108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.354108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.354108 (E_RNA) where: Base-Base interactions energy: -194.149 where: short stacking energy: -103.796 Base-Backbone interact. energy: -0.102 local terms energy: -112.103013 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -284.208373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.208373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.208373 (E_RNA) where: Base-Base interactions energy: -181.805 where: short stacking energy: -90.047 Base-Backbone interact. energy: 0.286 local terms energy: -102.689205 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -25.179 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -246.602908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.602908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.602908 (E_RNA) where: Base-Base interactions energy: -153.123 where: short stacking energy: -86.276 Base-Backbone interact. energy: -0.019 local terms energy: -93.460471 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -11.911 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -236.902231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.902231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.902231 (E_RNA) where: Base-Base interactions energy: -146.923 where: short stacking energy: -65.776 Base-Backbone interact. energy: -0.650 local terms energy: -89.329751 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -18.084 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -220.700580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.700580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.700580 (E_RNA) where: Base-Base interactions energy: -141.830 where: short stacking energy: -63.655 Base-Backbone interact. energy: -0.275 local terms energy: -78.595504 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -17.602 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: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -118.463499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.463499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.463499 (E_RNA) where: Base-Base interactions energy: -62.900 where: short stacking energy: -43.217 Base-Backbone interact. energy: -0.634 local terms energy: -54.929086 where: bonds (distance) C4'-P energy: -3.924 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -5.073 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: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -100.666207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.666207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.666207 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -43.493 Base-Backbone interact. energy: -0.318 local terms energy: -56.535976 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -104.898776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.898776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.898776 (E_RNA) where: Base-Base interactions energy: -46.376 where: short stacking energy: -24.805 Base-Backbone interact. energy: 0.996 local terms energy: -59.518870 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: 7.555 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: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -322.754707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.754707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.754707 (E_RNA) where: Base-Base interactions energy: -216.121 where: short stacking energy: -101.579 Base-Backbone interact. energy: -1.081 local terms energy: -105.552263 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -25.641 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -335.836375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.836375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.836375 (E_RNA) where: Base-Base interactions energy: -223.262 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.126 local terms energy: -112.448496 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -29.983 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -289.627095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.627095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.627095 (E_RNA) where: Base-Base interactions energy: -182.495 where: short stacking energy: -79.790 Base-Backbone interact. energy: -0.143 local terms energy: -106.989066 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -25.684 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -261.090139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.090139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.090139 (E_RNA) where: Base-Base interactions energy: -164.827 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.869 local terms energy: -95.394276 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -27.024 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: 191 Temperature: 1.100000 Total energy: -262.277859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.277859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.277859 (E_RNA) where: Base-Base interactions energy: -175.177 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.036 local terms energy: -87.064760 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -10.965 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: 191 Temperature: 1.150000 Total energy: -228.138432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.138432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.138432 (E_RNA) where: Base-Base interactions energy: -141.286 where: short stacking energy: -62.885 Base-Backbone interact. energy: -0.171 local terms energy: -86.681424 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -11.775 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -247.296989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.296989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.296989 (E_RNA) where: Base-Base interactions energy: -163.947 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.220 local terms energy: -83.130743 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -9.193 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -112.197834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.197834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.197834 (E_RNA) where: Base-Base interactions energy: -40.971 where: short stacking energy: -35.907 Base-Backbone interact. energy: -0.428 local terms energy: -70.798816 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -4.008 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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -113.390213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.390213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.390213 (E_RNA) where: Base-Base interactions energy: -51.385 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.322 local terms energy: -61.683603 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -8.640 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: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -98.723846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.723846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.723846 (E_RNA) where: Base-Base interactions energy: -34.738 where: short stacking energy: -14.068 Base-Backbone interact. energy: -0.367 local terms energy: -63.618609 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -10.034 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: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -333.677500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.677500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.677500 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -101.687 Base-Backbone interact. energy: -0.297 local terms energy: -107.131969 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -29.368 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -300.826447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.826447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.826447 (E_RNA) where: Base-Base interactions energy: -196.930 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.034 local terms energy: -103.862445 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -17.345 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -305.851075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.851075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.851075 (E_RNA) where: Base-Base interactions energy: -197.317 where: short stacking energy: -86.008 Base-Backbone interact. energy: -0.656 local terms energy: -107.878306 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -30.618 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: 192 Temperature: 1.050000 Total energy: -252.029018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.029018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.029018 (E_RNA) where: Base-Base interactions energy: -163.287 where: short stacking energy: -80.986 Base-Backbone interact. energy: -1.939 local terms energy: -86.803467 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -8.651 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -282.459314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.459314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.459314 (E_RNA) where: Base-Base interactions energy: -184.683 where: short stacking energy: -84.333 Base-Backbone interact. energy: -0.004 local terms energy: -97.772068 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -23.791 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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -239.350004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.350004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.350004 (E_RNA) where: Base-Base interactions energy: -149.240 where: short stacking energy: -78.176 Base-Backbone interact. energy: 0.758 local terms energy: -90.867879 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -244.578042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.578042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.578042 (E_RNA) where: Base-Base interactions energy: -159.102 where: short stacking energy: -78.809 Base-Backbone interact. energy: -0.365 local terms energy: -85.110907 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.402 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -150.466574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.466574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.466574 (E_RNA) where: Base-Base interactions energy: -69.420 where: short stacking energy: -51.196 Base-Backbone interact. energy: 0.442 local terms energy: -81.488320 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -11.521 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: 192 Temperature: 1.300000 Total energy: -109.373144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.373144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373144 (E_RNA) where: Base-Base interactions energy: -52.283 where: short stacking energy: -42.402 Base-Backbone interact. energy: 0.502 local terms energy: -57.592305 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -115.516056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.516056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.516056 (E_RNA) where: Base-Base interactions energy: -68.278 where: short stacking energy: -35.480 Base-Backbone interact. energy: -0.595 local terms energy: -46.643364 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: 6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -336.879403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.879403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.879403 (E_RNA) where: Base-Base interactions energy: -226.751 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.136 local terms energy: -109.992112 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -305.478059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.478059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.478059 (E_RNA) where: Base-Base interactions energy: -204.620 where: short stacking energy: -93.018 Base-Backbone interact. energy: 0.586 local terms energy: -101.444513 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -27.614 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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -301.046016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.046016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.046016 (E_RNA) where: Base-Base interactions energy: -199.711 where: short stacking energy: -89.923 Base-Backbone interact. energy: -0.040 local terms energy: -101.295247 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -13.677 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: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -290.585957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.585957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.585957 (E_RNA) where: Base-Base interactions energy: -181.169 where: short stacking energy: -94.028 Base-Backbone interact. energy: -0.396 local terms energy: -109.020963 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -28.641 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: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -270.255916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.255916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.255916 (E_RNA) where: Base-Base interactions energy: -169.975 where: short stacking energy: -81.296 Base-Backbone interact. energy: -0.021 local terms energy: -100.259993 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -13.791 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -248.301791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.301791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.301791 (E_RNA) where: Base-Base interactions energy: -158.141 where: short stacking energy: -82.070 Base-Backbone interact. energy: 0.607 local terms energy: -90.767632 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -228.480664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.480664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.480664 (E_RNA) where: Base-Base interactions energy: -155.094 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.557 local terms energy: -72.830382 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -9.403 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -15.054 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: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -117.677626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.677626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.677626 (E_RNA) where: Base-Base interactions energy: -39.062 where: short stacking energy: -35.038 Base-Backbone interact. energy: -1.120 local terms energy: -77.495281 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -110.609572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.609572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.609572 (E_RNA) where: Base-Base interactions energy: -33.272 where: short stacking energy: -31.323 Base-Backbone interact. energy: -0.437 local terms energy: -76.900344 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -4.324 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -103.604956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.604956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.604956 (E_RNA) where: Base-Base interactions energy: -34.014 where: short stacking energy: -28.752 Base-Backbone interact. energy: -0.317 local terms energy: -69.273522 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -3.203 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: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -327.639525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.639525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.639525 (E_RNA) where: Base-Base interactions energy: -217.770 where: short stacking energy: -94.819 Base-Backbone interact. energy: -0.827 local terms energy: -109.042984 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -30.822 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -301.856668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.856668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.856668 (E_RNA) where: Base-Base interactions energy: -198.604 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.692 local terms energy: -102.560188 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -298.546678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.546678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.546678 (E_RNA) where: Base-Base interactions energy: -198.831 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.672 local terms energy: -99.044402 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -12.973 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -286.051149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.051149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.051149 (E_RNA) where: Base-Base interactions energy: -181.851 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.141 local terms energy: -104.058983 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -242.213888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.213888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.213888 (E_RNA) where: Base-Base interactions energy: -156.148 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.410 local terms energy: -85.655569 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -18.612 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -233.611161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.611161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.611161 (E_RNA) where: Base-Base interactions energy: -159.512 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.470 local terms energy: -73.629797 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -247.793576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.793576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.793576 (E_RNA) where: Base-Base interactions energy: -161.530 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.053 local terms energy: -86.210224 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -14.871 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -114.513946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.513946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.513946 (E_RNA) where: Base-Base interactions energy: -55.379 where: short stacking energy: -45.119 Base-Backbone interact. energy: 0.078 local terms energy: -59.212732 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -4.150 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -119.382063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.382063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.382063 (E_RNA) where: Base-Base interactions energy: -50.243 where: short stacking energy: -34.396 Base-Backbone interact. energy: 2.206 local terms energy: -71.345111 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -15.292 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: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -100.089307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.089307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.089307 (E_RNA) where: Base-Base interactions energy: -48.072 where: short stacking energy: -32.180 Base-Backbone interact. energy: -0.749 local terms energy: -51.268669 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: 5.679 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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -329.438313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.438313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.438313 (E_RNA) where: Base-Base interactions energy: -215.344 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.054 local terms energy: -114.040469 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -28.737 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -308.186951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.186951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.186951 (E_RNA) where: Base-Base interactions energy: -200.732 where: short stacking energy: -97.546 Base-Backbone interact. energy: -0.046 local terms energy: -107.408799 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -29.388 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: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -294.534980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.534980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.534980 (E_RNA) where: Base-Base interactions energy: -185.668 where: short stacking energy: -79.958 Base-Backbone interact. energy: -0.179 local terms energy: -108.688051 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -15.548 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: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -288.700453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.700453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.700453 (E_RNA) where: Base-Base interactions energy: -187.720 where: short stacking energy: -89.086 Base-Backbone interact. energy: -0.460 local terms energy: -100.521045 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -24.986 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: 195 Temperature: 1.100000 Total energy: -258.266087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.266087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.266087 (E_RNA) where: Base-Base interactions energy: -160.355 where: short stacking energy: -62.573 Base-Backbone interact. energy: -0.211 local terms energy: -97.700118 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -16.648 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: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -244.592317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.592317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.592317 (E_RNA) where: Base-Base interactions energy: -154.906 where: short stacking energy: -74.145 Base-Backbone interact. energy: -0.937 local terms energy: -88.749084 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -223.580859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.580859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.580859 (E_RNA) where: Base-Base interactions energy: -135.764 where: short stacking energy: -62.243 Base-Backbone interact. energy: -0.570 local terms energy: -87.246664 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -19.995 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: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -117.686518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.686518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.686518 (E_RNA) where: Base-Base interactions energy: -49.530 where: short stacking energy: -43.576 Base-Backbone interact. energy: -0.659 local terms energy: -67.498364 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -13.411 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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -129.082964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.082964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.082964 (E_RNA) where: Base-Base interactions energy: -55.573 where: short stacking energy: -43.289 Base-Backbone interact. energy: 0.647 local terms energy: -74.157471 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -100.255896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.255896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.255896 (E_RNA) where: Base-Base interactions energy: -36.592 where: short stacking energy: -34.198 Base-Backbone interact. energy: -0.405 local terms energy: -63.258779 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -0.962 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: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -314.904587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.904587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.904587 (E_RNA) where: Base-Base interactions energy: -205.433 where: short stacking energy: -101.052 Base-Backbone interact. energy: -0.077 local terms energy: -109.394835 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -28.601 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -336.722910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.722910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.722910 (E_RNA) where: Base-Base interactions energy: -226.767 where: short stacking energy: -97.209 Base-Backbone interact. energy: -1.150 local terms energy: -108.805860 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -29.675 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -306.236304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.236304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.236304 (E_RNA) where: Base-Base interactions energy: -200.058 where: short stacking energy: -99.466 Base-Backbone interact. energy: -0.004 local terms energy: -106.174442 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -26.083 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -287.318647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.318647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.318647 (E_RNA) where: Base-Base interactions energy: -188.565 where: short stacking energy: -93.823 Base-Backbone interact. energy: -1.585 local terms energy: -97.169097 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -29.496 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -263.177792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.177792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.177792 (E_RNA) where: Base-Base interactions energy: -167.075 where: short stacking energy: -74.392 Base-Backbone interact. energy: -1.705 local terms energy: -94.397712 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -20.770 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -236.392587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.392587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.392587 (E_RNA) where: Base-Base interactions energy: -147.937 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.694 local terms energy: -87.762128 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -210.665357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.665357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.665357 (E_RNA) where: Base-Base interactions energy: -128.746 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.232 local terms energy: -81.687819 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -16.308 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -136.327132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.327132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.327132 (E_RNA) where: Base-Base interactions energy: -61.396 where: short stacking energy: -52.408 Base-Backbone interact. energy: 0.150 local terms energy: -75.081247 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -124.306462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.306462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.306462 (E_RNA) where: Base-Base interactions energy: -59.174 where: short stacking energy: -48.858 Base-Backbone interact. energy: -0.085 local terms energy: -65.047593 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -8.579 flat angles P-C4'-P energy: -2.770 tors. eta vs tors. theta energy: -9.673 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -102.907665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.907665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.907665 (E_RNA) where: Base-Base interactions energy: -43.581 where: short stacking energy: -28.476 Base-Backbone interact. energy: -0.844 local terms energy: -58.483190 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -5.603 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -311.271140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.271140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.271140 (E_RNA) where: Base-Base interactions energy: -204.009 where: short stacking energy: -105.196 Base-Backbone interact. energy: -0.018 local terms energy: -107.244536 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -31.797 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -328.894036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.894036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.894036 (E_RNA) where: Base-Base interactions energy: -217.634 where: short stacking energy: -98.083 Base-Backbone interact. energy: -0.141 local terms energy: -111.118770 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -298.262539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.262539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.262539 (E_RNA) where: Base-Base interactions energy: -193.516 where: short stacking energy: -91.300 Base-Backbone interact. energy: 0.487 local terms energy: -105.233841 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -29.502 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: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -258.957696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.957696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.957696 (E_RNA) where: Base-Base interactions energy: -160.586 where: short stacking energy: -80.624 Base-Backbone interact. energy: -0.249 local terms energy: -98.122895 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -24.488 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: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -288.837733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.837733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.837733 (E_RNA) where: Base-Base interactions energy: -194.161 where: short stacking energy: -88.370 Base-Backbone interact. energy: -0.573 local terms energy: -94.104102 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -8.007 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: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -227.425469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.425469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.425469 (E_RNA) where: Base-Base interactions energy: -147.325 where: short stacking energy: -68.050 Base-Backbone interact. energy: 0.346 local terms energy: -80.445936 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -10.330 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: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -234.772065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.772065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.772065 (E_RNA) where: Base-Base interactions energy: -148.260 where: short stacking energy: -75.117 Base-Backbone interact. energy: -0.228 local terms energy: -86.284189 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -19.269 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -108.428144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.428144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.428144 (E_RNA) where: Base-Base interactions energy: -35.041 where: short stacking energy: -34.655 Base-Backbone interact. energy: -0.912 local terms energy: -72.475045 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -5.081 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -105.627647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.627647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.627647 (E_RNA) where: Base-Base interactions energy: -41.741 where: short stacking energy: -41.741 Base-Backbone interact. energy: -0.117 local terms energy: -63.769419 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -105.634021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.634021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.634021 (E_RNA) where: Base-Base interactions energy: -32.068 where: short stacking energy: -30.148 Base-Backbone interact. energy: 3.403 local terms energy: -76.968977 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -12.956 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -352.494483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.494483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.494483 (E_RNA) where: Base-Base interactions energy: -234.156 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.611 local terms energy: -117.726976 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -30.822 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: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -319.581642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.581642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.581642 (E_RNA) where: Base-Base interactions energy: -203.441 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.024 local terms energy: -116.116483 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -31.441 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: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -276.542367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.542367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.542367 (E_RNA) where: Base-Base interactions energy: -170.606 where: short stacking energy: -85.740 Base-Backbone interact. energy: -0.008 local terms energy: -105.928219 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -27.779 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -295.468875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.468875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.468875 (E_RNA) where: Base-Base interactions energy: -197.489 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.740 local terms energy: -97.239706 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -25.354 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -227.959383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.959383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.959383 (E_RNA) where: Base-Base interactions energy: -145.149 where: short stacking energy: -56.583 Base-Backbone interact. energy: -0.192 local terms energy: -82.618028 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -7.295 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: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -266.683495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.683495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.683495 (E_RNA) where: Base-Base interactions energy: -179.091 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.764 local terms energy: -86.828376 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -226.850719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.850719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.850719 (E_RNA) where: Base-Base interactions energy: -141.913 where: short stacking energy: -59.719 Base-Backbone interact. energy: -1.235 local terms energy: -83.702242 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -117.827451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.827451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.827451 (E_RNA) where: Base-Base interactions energy: -51.791 where: short stacking energy: -34.930 Base-Backbone interact. energy: -1.268 local terms energy: -64.767833 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -3.340 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -118.464678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.464678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.464678 (E_RNA) where: Base-Base interactions energy: -56.573 where: short stacking energy: -43.527 Base-Backbone interact. energy: -0.156 local terms energy: -61.735453 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -104.351016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.351016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.351016 (E_RNA) where: Base-Base interactions energy: -38.245 where: short stacking energy: -36.338 Base-Backbone interact. energy: -0.100 local terms energy: -66.005160 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -339.714452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.714452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.714452 (E_RNA) where: Base-Base interactions energy: -231.266 where: short stacking energy: -99.005 Base-Backbone interact. energy: -0.015 local terms energy: -108.433702 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -28.511 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: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -311.555382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.555382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.555382 (E_RNA) where: Base-Base interactions energy: -200.215 where: short stacking energy: -91.817 Base-Backbone interact. energy: -0.288 local terms energy: -111.052448 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -274.556356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.556356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.556356 (E_RNA) where: Base-Base interactions energy: -168.210 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.042 local terms energy: -106.304950 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -27.835 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -299.546293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.546293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.546293 (E_RNA) where: Base-Base interactions energy: -203.754 where: short stacking energy: -98.286 Base-Backbone interact. energy: -0.283 local terms energy: -95.509203 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -240.503068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.503068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.503068 (E_RNA) where: Base-Base interactions energy: -152.811 where: short stacking energy: -70.956 Base-Backbone interact. energy: -0.374 local terms energy: -87.318359 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -13.735 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -242.284880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.284880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.284880 (E_RNA) where: Base-Base interactions energy: -159.756 where: short stacking energy: -70.672 Base-Backbone interact. energy: 1.041 local terms energy: -83.569807 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -16.400 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -239.825710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.825710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.825710 (E_RNA) where: Base-Base interactions energy: -157.895 where: short stacking energy: -73.711 Base-Backbone interact. energy: -0.094 local terms energy: -81.837099 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -121.778604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.778604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.778604 (E_RNA) where: Base-Base interactions energy: -46.095 where: short stacking energy: -46.070 Base-Backbone interact. energy: -1.042 local terms energy: -74.641279 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -8.891 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: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -116.288319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.288319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.288319 (E_RNA) where: Base-Base interactions energy: -50.185 where: short stacking energy: -27.750 Base-Backbone interact. energy: -0.200 local terms energy: -65.903540 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -10.682 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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -110.881371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.881371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.881371 (E_RNA) where: Base-Base interactions energy: -50.059 where: short stacking energy: -52.983 Base-Backbone interact. energy: -0.420 local terms energy: -60.402058 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -343.391220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.391220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.391220 (E_RNA) where: Base-Base interactions energy: -236.543 where: short stacking energy: -100.057 Base-Backbone interact. energy: -0.591 local terms energy: -106.257048 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -30.627 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -310.979993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.979993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.979993 (E_RNA) where: Base-Base interactions energy: -209.896 where: short stacking energy: -99.331 Base-Backbone interact. energy: 1.534 local terms energy: -102.618578 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -302.150669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.150669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.150669 (E_RNA) where: Base-Base interactions energy: -206.125 where: short stacking energy: -97.105 Base-Backbone interact. energy: -0.292 local terms energy: -95.733589 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -28.076 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: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -265.625117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.625117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.625117 (E_RNA) where: Base-Base interactions energy: -164.301 where: short stacking energy: -87.046 Base-Backbone interact. energy: -0.129 local terms energy: -101.195355 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -16.199 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -282.309619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.309619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.309619 (E_RNA) where: Base-Base interactions energy: -188.599 where: short stacking energy: -90.573 Base-Backbone interact. energy: -0.108 local terms energy: -93.602519 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -27.256 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: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -230.410297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.410297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.410297 (E_RNA) where: Base-Base interactions energy: -147.641 where: short stacking energy: -62.013 Base-Backbone interact. energy: -0.248 local terms energy: -82.521711 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -10.744 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -235.189819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.189819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.189819 (E_RNA) where: Base-Base interactions energy: -146.368 where: short stacking energy: -63.227 Base-Backbone interact. energy: -0.189 local terms energy: -88.632832 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -137.872724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.872724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.872724 (E_RNA) where: Base-Base interactions energy: -57.140 where: short stacking energy: -50.723 Base-Backbone interact. energy: -0.350 local terms energy: -80.382715 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -8.343 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: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -109.416591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.416591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.416591 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -33.882 Base-Backbone interact. energy: -0.330 local terms energy: -69.413998 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -11.443 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -97.047304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.047304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.047304 (E_RNA) where: Base-Base interactions energy: -37.339 where: short stacking energy: -34.304 Base-Backbone interact. energy: -0.277 local terms energy: -59.430966 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -342.627942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.627942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.627942 (E_RNA) where: Base-Base interactions energy: -235.058 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.502 local terms energy: -107.067618 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -26.727 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -302.649695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.649695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.649695 (E_RNA) where: Base-Base interactions energy: -207.470 where: short stacking energy: -80.431 Base-Backbone interact. energy: 0.968 local terms energy: -96.147735 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -21.909 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -303.159887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.159887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.159887 (E_RNA) where: Base-Base interactions energy: -196.653 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.162 local terms energy: -106.344996 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -31.964 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -279.559243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.559243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.559243 (E_RNA) where: Base-Base interactions energy: -183.021 where: short stacking energy: -77.987 Base-Backbone interact. energy: -0.385 local terms energy: -96.153778 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -21.940 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -262.395418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.395418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.395418 (E_RNA) where: Base-Base interactions energy: -155.705 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.119 local terms energy: -106.572043 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -16.259 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -235.227301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.227301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.227301 (E_RNA) where: Base-Base interactions energy: -150.488 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.110 local terms energy: -84.628773 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -15.975 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -227.902804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.902804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.902804 (E_RNA) where: Base-Base interactions energy: -144.353 where: short stacking energy: -62.455 Base-Backbone interact. energy: -0.704 local terms energy: -82.845714 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -16.773 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: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -118.310163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.310163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.310163 (E_RNA) where: Base-Base interactions energy: -54.960 where: short stacking energy: -51.222 Base-Backbone interact. energy: -0.060 local terms energy: -63.289719 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -13.947 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -110.989918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.989918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.989918 (E_RNA) where: Base-Base interactions energy: -40.161 where: short stacking energy: -32.355 Base-Backbone interact. energy: -0.285 local terms energy: -70.543833 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -105.049437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.049437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.049437 (E_RNA) where: Base-Base interactions energy: -45.277 where: short stacking energy: -34.456 Base-Backbone interact. energy: -0.134 local terms energy: -59.637997 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -2.116 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -339.838769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.838769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.838769 (E_RNA) where: Base-Base interactions energy: -224.930 where: short stacking energy: -98.541 Base-Backbone interact. energy: -0.232 local terms energy: -114.677668 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -311.463809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.463809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.463809 (E_RNA) where: Base-Base interactions energy: -213.872 where: short stacking energy: -104.140 Base-Backbone interact. energy: -3.044 local terms energy: -94.548205 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -24.986 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -316.247747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.247747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.247747 (E_RNA) where: Base-Base interactions energy: -205.253 where: short stacking energy: -100.856 Base-Backbone interact. energy: -0.413 local terms energy: -110.581865 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -34.558 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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -273.903629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.903629 (E_RNA) where: Base-Base interactions energy: -171.602 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.096 local terms energy: -102.205415 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -14.270 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: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -257.625077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.625077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.625077 (E_RNA) where: Base-Base interactions energy: -159.561 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.358 local terms energy: -97.705908 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -21.348 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -246.171726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.171726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.171726 (E_RNA) where: Base-Base interactions energy: -159.738 where: short stacking energy: -60.644 Base-Backbone interact. energy: -0.047 local terms energy: -86.385898 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -19.313 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: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -236.357706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.357706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.357706 (E_RNA) where: Base-Base interactions energy: -158.352 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.773 local terms energy: -77.232594 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -17.320 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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -113.749558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.749558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.749558 (E_RNA) where: Base-Base interactions energy: -52.329 where: short stacking energy: -48.554 Base-Backbone interact. energy: -0.072 local terms energy: -61.349096 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -3.288 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: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -121.066232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.066232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.066232 (E_RNA) where: Base-Base interactions energy: -46.830 where: short stacking energy: -44.930 Base-Backbone interact. energy: -0.309 local terms energy: -73.927548 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -102.808800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.808800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.808800 (E_RNA) where: Base-Base interactions energy: -33.640 where: short stacking energy: -28.814 Base-Backbone interact. energy: -0.212 local terms energy: -68.956160 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -338.726238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.726238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.726238 (E_RNA) where: Base-Base interactions energy: -226.847 where: short stacking energy: -104.822 Base-Backbone interact. energy: -0.191 local terms energy: -111.688279 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -30.692 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: 203 Temperature: 0.950000 Total energy: -307.423001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.423001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.423001 (E_RNA) where: Base-Base interactions energy: -199.546 where: short stacking energy: -103.736 Base-Backbone interact. energy: -0.026 local terms energy: -107.851546 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -31.752 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -315.523120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.523120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.523120 (E_RNA) where: Base-Base interactions energy: -214.172 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.149 local terms energy: -101.202306 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -261.262347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.262347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.262347 (E_RNA) where: Base-Base interactions energy: -176.532 where: short stacking energy: -74.751 Base-Backbone interact. energy: -0.092 local terms energy: -84.637559 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -12.577 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -269.850380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.850380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.850380 (E_RNA) where: Base-Base interactions energy: -175.085 where: short stacking energy: -75.972 Base-Backbone interact. energy: -0.887 local terms energy: -93.878568 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -12.757 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -242.897120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.897120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.897120 (E_RNA) where: Base-Base interactions energy: -153.171 where: short stacking energy: -74.016 Base-Backbone interact. energy: -0.546 local terms energy: -89.180535 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -15.821 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -241.504312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.504312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.504312 (E_RNA) where: Base-Base interactions energy: -159.261 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.169 local terms energy: -82.074305 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -114.935709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.935709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.935709 (E_RNA) where: Base-Base interactions energy: -48.247 where: short stacking energy: -30.511 Base-Backbone interact. energy: -0.259 local terms energy: -66.429877 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -113.134965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.134965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.134965 (E_RNA) where: Base-Base interactions energy: -38.889 where: short stacking energy: -27.706 Base-Backbone interact. energy: -1.155 local terms energy: -73.091414 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: 2.350 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -116.756739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.756739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.756739 (E_RNA) where: Base-Base interactions energy: -42.007 where: short stacking energy: -41.713 Base-Backbone interact. energy: -0.719 local terms energy: -74.030628 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -5.600 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -314.352810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.352810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.352810 (E_RNA) where: Base-Base interactions energy: -201.439 where: short stacking energy: -90.085 Base-Backbone interact. energy: -0.615 local terms energy: -112.299258 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -332.418664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.418664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.418664 (E_RNA) where: Base-Base interactions energy: -216.185 where: short stacking energy: -102.227 Base-Backbone interact. energy: -0.100 local terms energy: -116.133642 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -265.535152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.535152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.535152 (E_RNA) where: Base-Base interactions energy: -171.568 where: short stacking energy: -85.269 Base-Backbone interact. energy: 2.788 local terms energy: -96.755060 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -18.648 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -289.280169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.280169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.280169 (E_RNA) where: Base-Base interactions energy: -196.137 where: short stacking energy: -92.934 Base-Backbone interact. energy: 0.777 local terms energy: -93.921136 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -26.992 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -259.229281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.229281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.229281 (E_RNA) where: Base-Base interactions energy: -164.643 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.278 local terms energy: -94.308823 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -22.778 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -241.798256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.798256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.798256 (E_RNA) where: Base-Base interactions energy: -145.755 where: short stacking energy: -64.303 Base-Backbone interact. energy: -0.362 local terms energy: -95.681237 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -13.664 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -234.220546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.220546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.220546 (E_RNA) where: Base-Base interactions energy: -149.005 where: short stacking energy: -73.767 Base-Backbone interact. energy: -0.573 local terms energy: -84.643014 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -16.780 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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -116.334475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.334475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.334475 (E_RNA) where: Base-Base interactions energy: -44.112 where: short stacking energy: -42.204 Base-Backbone interact. energy: -0.517 local terms energy: -71.705430 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -4.799 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: 204 Temperature: 1.300000 Total energy: -113.022159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.022159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.022159 (E_RNA) where: Base-Base interactions energy: -47.981 where: short stacking energy: -45.035 Base-Backbone interact. energy: -0.623 local terms energy: -64.418216 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -13.665 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: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -101.939394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.939394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.939394 (E_RNA) where: Base-Base interactions energy: -34.729 where: short stacking energy: -28.217 Base-Backbone interact. energy: 0.697 local terms energy: -67.907953 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -7.763 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: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -314.896385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.896385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.896385 (E_RNA) where: Base-Base interactions energy: -205.314 where: short stacking energy: -92.609 Base-Backbone interact. energy: -0.578 local terms energy: -109.005008 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -31.191 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -323.435213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.435213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.435213 (E_RNA) where: Base-Base interactions energy: -214.526 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.042 local terms energy: -108.866519 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -259.885606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.885606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.885606 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.753 local terms energy: -95.448077 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -13.734 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -296.839970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.839970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.839970 (E_RNA) where: Base-Base interactions energy: -200.612 where: short stacking energy: -100.170 Base-Backbone interact. energy: -0.625 local terms energy: -95.602164 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -245.348186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.348186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.348186 (E_RNA) where: Base-Base interactions energy: -156.467 where: short stacking energy: -88.675 Base-Backbone interact. energy: -0.023 local terms energy: -88.857893 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -24.740 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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -250.226729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.226729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.226729 (E_RNA) where: Base-Base interactions energy: -156.608 where: short stacking energy: -85.114 Base-Backbone interact. energy: -0.091 local terms energy: -93.527287 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -12.716 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -236.462792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.462792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.462792 (E_RNA) where: Base-Base interactions energy: -152.289 where: short stacking energy: -64.955 Base-Backbone interact. energy: -1.075 local terms energy: -83.098609 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -17.986 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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -173.364173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.364173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.364173 (E_RNA) where: Base-Base interactions energy: -100.646 where: short stacking energy: -54.765 Base-Backbone interact. energy: -0.176 local terms energy: -72.542256 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -12.588 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -106.679985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.679985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.679985 (E_RNA) where: Base-Base interactions energy: -37.176 where: short stacking energy: -35.082 Base-Backbone interact. energy: 0.405 local terms energy: -69.909270 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -100.560281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.560281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.560281 (E_RNA) where: Base-Base interactions energy: -44.076 where: short stacking energy: -30.751 Base-Backbone interact. energy: 1.410 local terms energy: -57.893556 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -321.998592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.998592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.998592 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -101.765 Base-Backbone interact. energy: -0.200 local terms energy: -108.478745 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -31.285 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -329.521928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.521928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.521928 (E_RNA) where: Base-Base interactions energy: -215.138 where: short stacking energy: -100.048 Base-Backbone interact. energy: -0.055 local terms energy: -114.329409 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -31.008 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -294.816511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.816511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.816511 (E_RNA) where: Base-Base interactions energy: -196.134 where: short stacking energy: -98.635 Base-Backbone interact. energy: 0.324 local terms energy: -99.006599 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -268.273211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.273211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.273211 (E_RNA) where: Base-Base interactions energy: -174.726 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.236 local terms energy: -93.311704 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -23.543 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -267.356460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.356460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.356460 (E_RNA) where: Base-Base interactions energy: -167.429 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.020 local terms energy: -99.907669 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -16.442 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: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -259.821220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.821220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.821220 (E_RNA) where: Base-Base interactions energy: -162.495 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.133 local terms energy: -97.193367 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -23.428 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: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -234.841602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.841602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.841602 (E_RNA) where: Base-Base interactions energy: -149.473 where: short stacking energy: -74.349 Base-Backbone interact. energy: 1.053 local terms energy: -86.421677 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -19.231 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -119.251082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.251082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.251082 (E_RNA) where: Base-Base interactions energy: -57.883 where: short stacking energy: -34.411 Base-Backbone interact. energy: -0.551 local terms energy: -60.817401 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -3.116 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -113.979691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.979691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.979691 (E_RNA) where: Base-Base interactions energy: -49.149 where: short stacking energy: -34.209 Base-Backbone interact. energy: 0.054 local terms energy: -64.884399 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -111.558600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.558600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.558600 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -40.609 Base-Backbone interact. energy: -1.024 local terms energy: -64.857046 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -316.979275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.979275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.979275 (E_RNA) where: Base-Base interactions energy: -212.201 where: short stacking energy: -111.001 Base-Backbone interact. energy: -0.001 local terms energy: -104.776983 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -32.178 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: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -332.108985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.108985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.108985 (E_RNA) where: Base-Base interactions energy: -213.296 where: short stacking energy: -105.339 Base-Backbone interact. energy: -0.922 local terms energy: -117.890920 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -31.499 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: 207 Temperature: 1.000000 Total energy: -296.089635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.089635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.089635 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -86.057 Base-Backbone interact. energy: -0.711 local terms energy: -96.744489 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -26.926 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: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -261.948368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.948368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.948368 (E_RNA) where: Base-Base interactions energy: -170.795 where: short stacking energy: -89.905 Base-Backbone interact. energy: -0.930 local terms energy: -90.223315 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -8.780 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -245.849105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.849105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.849105 (E_RNA) where: Base-Base interactions energy: -164.121 where: short stacking energy: -76.504 Base-Backbone interact. energy: -0.664 local terms energy: -81.064253 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -10.934 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -237.888830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.888830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.888830 (E_RNA) where: Base-Base interactions energy: -149.650 where: short stacking energy: -75.449 Base-Backbone interact. energy: -0.690 local terms energy: -87.549231 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -15.161 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -214.358854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.358854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.358854 (E_RNA) where: Base-Base interactions energy: -136.546 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.179 local terms energy: -77.633497 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -16.384 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -139.341072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.341072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.341072 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -38.185 Base-Backbone interact. energy: -0.904 local terms energy: -72.243593 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -12.025 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -110.597741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.597741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.597741 (E_RNA) where: Base-Base interactions energy: -44.991 where: short stacking energy: -38.071 Base-Backbone interact. energy: -0.276 local terms energy: -65.331097 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -5.102 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: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -104.176616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.176616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.176616 (E_RNA) where: Base-Base interactions energy: -39.604 where: short stacking energy: -32.510 Base-Backbone interact. energy: -0.170 local terms energy: -64.402310 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: 4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -320.025842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.025842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.025842 (E_RNA) where: Base-Base interactions energy: -205.420 where: short stacking energy: -103.014 Base-Backbone interact. energy: -0.002 local terms energy: -114.604438 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -324.910363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.910363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.910363 (E_RNA) where: Base-Base interactions energy: -221.850 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.228 local terms energy: -102.831862 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -297.775777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.775777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.775777 (E_RNA) where: Base-Base interactions energy: -192.717 where: short stacking energy: -96.318 Base-Backbone interact. energy: -0.025 local terms energy: -105.034372 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -262.765527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.765527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.765527 (E_RNA) where: Base-Base interactions energy: -170.402 where: short stacking energy: -82.593 Base-Backbone interact. energy: -0.261 local terms energy: -92.102569 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -17.847 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: 208 Temperature: 1.100000 Total energy: -256.785576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.785576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.785576 (E_RNA) where: Base-Base interactions energy: -164.286 where: short stacking energy: -83.478 Base-Backbone interact. energy: -0.000 local terms energy: -92.499321 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -230.630213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.630213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.630213 (E_RNA) where: Base-Base interactions energy: -152.332 where: short stacking energy: -68.960 Base-Backbone interact. energy: -0.708 local terms energy: -77.590038 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -17.439 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -232.841339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.841339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.841339 (E_RNA) where: Base-Base interactions energy: -137.683 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.050 local terms energy: -95.108849 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -13.163 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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -125.418545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.418545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.418545 (E_RNA) where: Base-Base interactions energy: -70.455 where: short stacking energy: -36.658 Base-Backbone interact. energy: -0.518 local terms energy: -54.445190 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -0.365 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -119.705080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.705080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.705080 (E_RNA) where: Base-Base interactions energy: -44.231 where: short stacking energy: -37.897 Base-Backbone interact. energy: 1.158 local terms energy: -76.631874 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -12.763 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: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -103.635675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.635675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.635675 (E_RNA) where: Base-Base interactions energy: -39.937 where: short stacking energy: -31.145 Base-Backbone interact. energy: -0.618 local terms energy: -63.080097 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -9.107 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -310.028435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.028435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.028435 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.011 local terms energy: -106.355263 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -29.628 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: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -325.086773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.086773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.086773 (E_RNA) where: Base-Base interactions energy: -225.778 where: short stacking energy: -99.841 Base-Backbone interact. energy: 0.168 local terms energy: -99.477031 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -17.701 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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -308.198486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.198486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.198486 (E_RNA) where: Base-Base interactions energy: -193.063 where: short stacking energy: -92.557 Base-Backbone interact. energy: -1.191 local terms energy: -113.944994 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -32.359 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -253.020947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.020947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.020947 (E_RNA) where: Base-Base interactions energy: -155.566 where: short stacking energy: -80.196 Base-Backbone interact. energy: -0.001 local terms energy: -97.453082 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -15.498 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: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -241.489906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.489906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.489906 (E_RNA) where: Base-Base interactions energy: -156.106 where: short stacking energy: -74.393 Base-Backbone interact. energy: 1.259 local terms energy: -86.642720 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -226.175913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.175913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.175913 (E_RNA) where: Base-Base interactions energy: -130.782 where: short stacking energy: -61.173 Base-Backbone interact. energy: -0.304 local terms energy: -95.089858 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -229.659703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.659703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.659703 (E_RNA) where: Base-Base interactions energy: -155.045 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.072 local terms energy: -74.543252 where: bonds (distance) C4'-P energy: -8.709 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -11.166 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: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -110.853738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.853738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.853738 (E_RNA) where: Base-Base interactions energy: -36.895 where: short stacking energy: -36.895 Base-Backbone interact. energy: -0.229 local terms energy: -73.729891 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -12.357 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -109.648758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.648758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.648758 (E_RNA) where: Base-Base interactions energy: -39.152 where: short stacking energy: -34.140 Base-Backbone interact. energy: -0.419 local terms energy: -70.077459 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -101.743488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.743488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.743488 (E_RNA) where: Base-Base interactions energy: -36.461 where: short stacking energy: -31.395 Base-Backbone interact. energy: -0.278 local terms energy: -65.004085 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -2.898 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: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -323.192003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.192003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.192003 (E_RNA) where: Base-Base interactions energy: -220.469 where: short stacking energy: -88.993 Base-Backbone interact. energy: -0.442 local terms energy: -102.281509 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -28.085 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: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -305.093926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.093926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.093926 (E_RNA) where: Base-Base interactions energy: -197.263 where: short stacking energy: -91.341 Base-Backbone interact. energy: -0.002 local terms energy: -107.829579 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -18.286 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: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -294.205867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.205867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.205867 (E_RNA) where: Base-Base interactions energy: -195.162 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.463 local terms energy: -98.581492 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -269.583922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.583922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.583922 (E_RNA) where: Base-Base interactions energy: -172.826 where: short stacking energy: -89.530 Base-Backbone interact. energy: 1.135 local terms energy: -97.893186 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -23.827 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -255.554379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.554379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.554379 (E_RNA) where: Base-Base interactions energy: -154.095 where: short stacking energy: -79.733 Base-Backbone interact. energy: -0.381 local terms energy: -101.078546 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -26.875 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: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -254.177971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.177971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.177971 (E_RNA) where: Base-Base interactions energy: -159.723 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.331 local terms energy: -94.123745 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -8.684 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: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -239.333201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.333201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.333201 (E_RNA) where: Base-Base interactions energy: -154.569 where: short stacking energy: -67.955 Base-Backbone interact. energy: 0.371 local terms energy: -85.134408 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -16.614 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: 210 Temperature: 1.250000 Total energy: -119.313535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.313535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.313535 (E_RNA) where: Base-Base interactions energy: -49.757 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.384 local terms energy: -69.171777 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -102.127353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.127353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.127353 (E_RNA) where: Base-Base interactions energy: -33.567 where: short stacking energy: -31.618 Base-Backbone interact. energy: -0.278 local terms energy: -68.281594 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -105.607494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.607494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.607494 (E_RNA) where: Base-Base interactions energy: -35.054 where: short stacking energy: -30.626 Base-Backbone interact. energy: -0.521 local terms energy: -70.032847 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -7.902 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -332.667818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.667818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.667818 (E_RNA) where: Base-Base interactions energy: -225.151 where: short stacking energy: -101.008 Base-Backbone interact. energy: -0.646 local terms energy: -106.871265 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -302.277065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.277065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.277065 (E_RNA) where: Base-Base interactions energy: -199.254 where: short stacking energy: -91.188 Base-Backbone interact. energy: 0.917 local terms energy: -103.939449 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -299.833524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.833524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.833524 (E_RNA) where: Base-Base interactions energy: -201.847 where: short stacking energy: -105.333 Base-Backbone interact. energy: -0.464 local terms energy: -97.522535 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -30.799 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -274.237136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.237136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.237136 (E_RNA) where: Base-Base interactions energy: -174.657 where: short stacking energy: -89.098 Base-Backbone interact. energy: 1.471 local terms energy: -101.050900 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -26.316 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -291.124089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.124089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.124089 (E_RNA) where: Base-Base interactions energy: -188.226 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.770 local terms energy: -102.127886 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -245.874301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.874301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.874301 (E_RNA) where: Base-Base interactions energy: -155.015 where: short stacking energy: -71.441 Base-Backbone interact. energy: -0.316 local terms energy: -90.543221 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -11.621 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -256.695936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.695936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.695936 (E_RNA) where: Base-Base interactions energy: -160.617 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.424 local terms energy: -95.655096 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -22.255 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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -124.636761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.636761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.636761 (E_RNA) where: Base-Base interactions energy: -50.394 where: short stacking energy: -42.693 Base-Backbone interact. energy: -0.154 local terms energy: -74.088530 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -108.280402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.280402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.280402 (E_RNA) where: Base-Base interactions energy: -47.799 where: short stacking energy: -37.315 Base-Backbone interact. energy: -0.179 local terms energy: -60.302755 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -0.859 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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -109.441561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.441561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.441561 (E_RNA) where: Base-Base interactions energy: -39.832 where: short stacking energy: -27.021 Base-Backbone interact. energy: -1.235 local terms energy: -68.374643 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -317.696246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.696246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.696246 (E_RNA) where: Base-Base interactions energy: -209.975 where: short stacking energy: -100.677 Base-Backbone interact. energy: -0.715 local terms energy: -107.006556 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -329.689903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.689903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.689903 (E_RNA) where: Base-Base interactions energy: -212.138 where: short stacking energy: -92.619 Base-Backbone interact. energy: -1.153 local terms energy: -116.399152 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -308.791683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.791683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791683 (E_RNA) where: Base-Base interactions energy: -200.899 where: short stacking energy: -100.104 Base-Backbone interact. energy: -0.168 local terms energy: -107.724686 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -258.533691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.533691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.533691 (E_RNA) where: Base-Base interactions energy: -176.603 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.106 local terms energy: -81.823945 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -13.948 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: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -283.774355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.774355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.774355 (E_RNA) where: Base-Base interactions energy: -186.894 where: short stacking energy: -85.802 Base-Backbone interact. energy: -0.212 local terms energy: -96.668493 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -260.059305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.059305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.059305 (E_RNA) where: Base-Base interactions energy: -174.552 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.770 local terms energy: -84.738005 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -11.970 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -242.958511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.958511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.958511 (E_RNA) where: Base-Base interactions energy: -152.133 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.537 local terms energy: -90.288928 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -24.931 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -112.914289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.914289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.914289 (E_RNA) where: Base-Base interactions energy: -44.375 where: short stacking energy: -44.375 Base-Backbone interact. energy: -0.193 local terms energy: -68.346005 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -4.126 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: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -117.938615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.938615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.938615 (E_RNA) where: Base-Base interactions energy: -58.647 where: short stacking energy: -42.395 Base-Backbone interact. energy: -1.279 local terms energy: -58.013085 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -111.129573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.129573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.129573 (E_RNA) where: Base-Base interactions energy: -48.274 where: short stacking energy: -38.308 Base-Backbone interact. energy: -1.248 local terms energy: -61.607833 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -11.307 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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -313.546601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.546601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.546601 (E_RNA) where: Base-Base interactions energy: -211.338 where: short stacking energy: -98.312 Base-Backbone interact. energy: -0.004 local terms energy: -102.204505 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -26.017 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -328.456704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.456704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.456704 (E_RNA) where: Base-Base interactions energy: -218.906 where: short stacking energy: -105.766 Base-Backbone interact. energy: -0.396 local terms energy: -109.154191 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -30.710 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: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -303.643053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.643053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.643053 (E_RNA) where: Base-Base interactions energy: -204.774 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.453 local terms energy: -98.416311 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -283.777055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.777055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.777055 (E_RNA) where: Base-Base interactions energy: -189.064 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.761 local terms energy: -93.952474 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -29.190 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -246.767783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.767783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.767783 (E_RNA) where: Base-Base interactions energy: -154.989 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.044 local terms energy: -91.735686 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -13.678 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: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -249.701849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.701849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.701849 (E_RNA) where: Base-Base interactions energy: -157.299 where: short stacking energy: -73.544 Base-Backbone interact. energy: -0.944 local terms energy: -91.458159 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -9.572 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -238.642818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.642818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.642818 (E_RNA) where: Base-Base interactions energy: -147.429 where: short stacking energy: -72.075 Base-Backbone interact. energy: -0.929 local terms energy: -90.284359 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -123.627354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.627354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.627354 (E_RNA) where: Base-Base interactions energy: -52.797 where: short stacking energy: -33.258 Base-Backbone interact. energy: -0.041 local terms energy: -70.789765 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -1.787 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -114.141643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.141643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.141643 (E_RNA) where: Base-Base interactions energy: -38.529 where: short stacking energy: -38.039 Base-Backbone interact. energy: -1.107 local terms energy: -74.505331 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -2.030 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: 213 Temperature: 1.350000 Total energy: -101.100077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.100077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.100077 (E_RNA) where: Base-Base interactions energy: -31.706 where: short stacking energy: -20.214 Base-Backbone interact. energy: -0.258 local terms energy: -69.135802 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: 1.696 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -331.946949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.946949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.946949 (E_RNA) where: Base-Base interactions energy: -223.565 where: short stacking energy: -90.426 Base-Backbone interact. energy: -1.107 local terms energy: -107.275325 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -31.974 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: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -322.019338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.019338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.019338 (E_RNA) where: Base-Base interactions energy: -211.299 where: short stacking energy: -100.542 Base-Backbone interact. energy: -0.189 local terms energy: -110.531656 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -298.204279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.204279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.204279 (E_RNA) where: Base-Base interactions energy: -192.416 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.160 local terms energy: -105.628607 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -26.701 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -304.456307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.456307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.456307 (E_RNA) where: Base-Base interactions energy: -198.042 where: short stacking energy: -92.201 Base-Backbone interact. energy: -0.581 local terms energy: -105.833321 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -28.290 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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -252.761037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.761037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.761037 (E_RNA) where: Base-Base interactions energy: -162.913 where: short stacking energy: -80.822 Base-Backbone interact. energy: -0.629 local terms energy: -89.218986 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -19.392 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -249.328448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.328448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.328448 (E_RNA) where: Base-Base interactions energy: -152.603 where: short stacking energy: -77.129 Base-Backbone interact. energy: -1.025 local terms energy: -95.700852 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -19.450 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -243.026351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.026351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.026351 (E_RNA) where: Base-Base interactions energy: -163.697 where: short stacking energy: -72.828 Base-Backbone interact. energy: -0.218 local terms energy: -79.111314 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -18.665 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -137.088018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.088018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.088018 (E_RNA) where: Base-Base interactions energy: -66.803 where: short stacking energy: -43.466 Base-Backbone interact. energy: -0.109 local terms energy: -70.176078 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -9.954 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: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -103.462944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.462944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.462944 (E_RNA) where: Base-Base interactions energy: -51.412 where: short stacking energy: -26.750 Base-Backbone interact. energy: 0.206 local terms energy: -52.257062 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -2.495 tors. eta vs tors. theta energy: 2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -101.159109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.159109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.159109 (E_RNA) where: Base-Base interactions energy: -41.071 where: short stacking energy: -28.153 Base-Backbone interact. energy: -0.164 local terms energy: -59.925086 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: 6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -335.192754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.192754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.192754 (E_RNA) where: Base-Base interactions energy: -222.841 where: short stacking energy: -102.003 Base-Backbone interact. energy: -1.980 local terms energy: -110.371700 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -31.117 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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -303.042761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.042761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.042761 (E_RNA) where: Base-Base interactions energy: -191.792 where: short stacking energy: -86.595 Base-Backbone interact. energy: -0.021 local terms energy: -111.229684 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -27.804 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: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -295.266396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.266396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.266396 (E_RNA) where: Base-Base interactions energy: -188.892 where: short stacking energy: -87.525 Base-Backbone interact. energy: -0.054 local terms energy: -106.320946 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -275.961747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.961747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.961747 (E_RNA) where: Base-Base interactions energy: -170.826 where: short stacking energy: -75.992 Base-Backbone interact. energy: -0.618 local terms energy: -104.517888 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -243.776191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.776191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.776191 (E_RNA) where: Base-Base interactions energy: -159.885 where: short stacking energy: -75.732 Base-Backbone interact. energy: -0.338 local terms energy: -83.553663 where: bonds (distance) C4'-P energy: -10.208 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -236.925387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.925387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.925387 (E_RNA) where: Base-Base interactions energy: -150.280 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.075 local terms energy: -86.570744 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -18.984 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: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -249.137451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.137451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.137451 (E_RNA) where: Base-Base interactions energy: -150.027 where: short stacking energy: -77.374 Base-Backbone interact. energy: -0.248 local terms energy: -98.862623 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -23.903 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -118.545229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.545229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545229 (E_RNA) where: Base-Base interactions energy: -50.880 where: short stacking energy: -40.808 Base-Backbone interact. energy: -0.349 local terms energy: -67.316497 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -6.487 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -118.648939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.648939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.648939 (E_RNA) where: Base-Base interactions energy: -51.958 where: short stacking energy: -42.589 Base-Backbone interact. energy: -0.653 local terms energy: -66.038848 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -105.779308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.779308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.779308 (E_RNA) where: Base-Base interactions energy: -37.837 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.136 local terms energy: -67.805913 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -12.056 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: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -336.128337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.128337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.128337 (E_RNA) where: Base-Base interactions energy: -233.981 where: short stacking energy: -93.172 Base-Backbone interact. energy: -0.335 local terms energy: -101.812552 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -29.281 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -300.091237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.091237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.091237 (E_RNA) where: Base-Base interactions energy: -194.570 where: short stacking energy: -95.930 Base-Backbone interact. energy: -0.420 local terms energy: -105.101369 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.297 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: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -300.650834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.650834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.650834 (E_RNA) where: Base-Base interactions energy: -191.048 where: short stacking energy: -91.337 Base-Backbone interact. energy: -0.145 local terms energy: -109.458359 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -291.785564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.785564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.785564 (E_RNA) where: Base-Base interactions energy: -193.126 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.103 local terms energy: -98.557161 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -27.151 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: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -253.729375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.729375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.729375 (E_RNA) where: Base-Base interactions energy: -159.493 where: short stacking energy: -78.070 Base-Backbone interact. energy: -0.603 local terms energy: -93.633022 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -19.958 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: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -235.274732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.274732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.274732 (E_RNA) where: Base-Base interactions energy: -144.071 where: short stacking energy: -71.261 Base-Backbone interact. energy: -0.520 local terms energy: -90.683000 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -235.350009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.350009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.350009 (E_RNA) where: Base-Base interactions energy: -143.456 where: short stacking energy: -69.664 Base-Backbone interact. energy: -0.011 local terms energy: -91.882458 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -18.110 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -154.256279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.256279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.256279 (E_RNA) where: Base-Base interactions energy: -86.492 where: short stacking energy: -51.705 Base-Backbone interact. energy: -0.216 local terms energy: -67.548198 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -96.561136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.561136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.561136 (E_RNA) where: Base-Base interactions energy: -34.143 where: short stacking energy: -30.583 Base-Backbone interact. energy: -1.161 local terms energy: -61.257368 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -3.255 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -116.291151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.291151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.291151 (E_RNA) where: Base-Base interactions energy: -48.259 where: short stacking energy: -36.974 Base-Backbone interact. energy: 0.126 local terms energy: -68.158156 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -3.238 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -342.992811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.992811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.992811 (E_RNA) where: Base-Base interactions energy: -233.672 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.113 local terms energy: -109.208003 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -31.512 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -311.294713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.294713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.294713 (E_RNA) where: Base-Base interactions energy: -207.969 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.084 local terms energy: -103.241266 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -29.679 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -295.023232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.023232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.023232 (E_RNA) where: Base-Base interactions energy: -196.384 where: short stacking energy: -87.502 Base-Backbone interact. energy: -0.245 local terms energy: -98.394162 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -12.933 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -285.307746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.307746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.307746 (E_RNA) where: Base-Base interactions energy: -186.480 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.068 local terms energy: -98.760190 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -27.328 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -239.740205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.740205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.740205 (E_RNA) where: Base-Base interactions energy: -146.697 where: short stacking energy: -67.901 Base-Backbone interact. energy: -0.087 local terms energy: -92.955746 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -241.812651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.812651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.812651 (E_RNA) where: Base-Base interactions energy: -157.068 where: short stacking energy: -75.214 Base-Backbone interact. energy: -0.168 local terms energy: -84.577337 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -18.062 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -242.772737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.772737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.772737 (E_RNA) where: Base-Base interactions energy: -161.216 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.327 local terms energy: -81.229041 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -9.333 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -118.453337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.453337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.453337 (E_RNA) where: Base-Base interactions energy: -47.567 where: short stacking energy: -38.957 Base-Backbone interact. energy: -0.057 local terms energy: -70.828754 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -104.571559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.571559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.571559 (E_RNA) where: Base-Base interactions energy: -37.749 where: short stacking energy: -21.808 Base-Backbone interact. energy: 0.613 local terms energy: -67.436034 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -109.350212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.350212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.350212 (E_RNA) where: Base-Base interactions energy: -44.475 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.263 local terms energy: -64.612542 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -0.662 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: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -341.444660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.444660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.444660 (E_RNA) where: Base-Base interactions energy: -232.050 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.004 local terms energy: -109.391103 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -30.158 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: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -305.597407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.597407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.597407 (E_RNA) where: Base-Base interactions energy: -190.752 where: short stacking energy: -87.643 Base-Backbone interact. energy: -0.598 local terms energy: -114.248344 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -27.877 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: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -294.722655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.722655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.722655 (E_RNA) where: Base-Base interactions energy: -193.779 where: short stacking energy: -87.068 Base-Backbone interact. energy: -0.007 local terms energy: -100.936691 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -20.113 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -297.993520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.993520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.993520 (E_RNA) where: Base-Base interactions energy: -197.005 where: short stacking energy: -92.464 Base-Backbone interact. energy: -0.020 local terms energy: -100.968775 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -27.795 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: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -255.228802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.228802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.228802 (E_RNA) where: Base-Base interactions energy: -163.377 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.116 local terms energy: -91.735456 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -24.063 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: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -235.046611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.046611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.046611 (E_RNA) where: Base-Base interactions energy: -151.426 where: short stacking energy: -66.590 Base-Backbone interact. energy: -0.298 local terms energy: -83.322384 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -227.217954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.217954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.217954 (E_RNA) where: Base-Base interactions energy: -141.741 where: short stacking energy: -62.002 Base-Backbone interact. energy: -0.373 local terms energy: -85.103424 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -114.641969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.641969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.641969 (E_RNA) where: Base-Base interactions energy: -40.703 where: short stacking energy: -40.044 Base-Backbone interact. energy: -0.098 local terms energy: -73.841457 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -6.889 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: 218 Temperature: 1.300000 Total energy: -109.750539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.750539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.750539 (E_RNA) where: Base-Base interactions energy: -37.272 where: short stacking energy: -37.272 Base-Backbone interact. energy: -0.255 local terms energy: -72.223198 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -3.171 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: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -105.710798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.710798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.710798 (E_RNA) where: Base-Base interactions energy: -32.494 where: short stacking energy: -32.494 Base-Backbone interact. energy: -0.213 local terms energy: -73.003791 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -335.816857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.816857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.816857 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.061 local terms energy: -114.757648 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -307.220360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.220360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.220360 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -92.369 Base-Backbone interact. energy: -0.693 local terms energy: -103.037493 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -288.670875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.670875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.670875 (E_RNA) where: Base-Base interactions energy: -193.908 where: short stacking energy: -91.638 Base-Backbone interact. energy: 0.367 local terms energy: -95.130020 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -21.728 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -287.747426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.747426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.747426 (E_RNA) where: Base-Base interactions energy: -189.819 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.451 local terms energy: -97.477594 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -17.335 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -238.041955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.041955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.041955 (E_RNA) where: Base-Base interactions energy: -151.940 where: short stacking energy: -68.396 Base-Backbone interact. energy: -1.471 local terms energy: -84.630506 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -14.885 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -250.317589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.317589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.317589 (E_RNA) where: Base-Base interactions energy: -155.789 where: short stacking energy: -78.284 Base-Backbone interact. energy: -0.041 local terms energy: -94.486983 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -16.325 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: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -239.315337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.315337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.315337 (E_RNA) where: Base-Base interactions energy: -152.539 where: short stacking energy: -71.384 Base-Backbone interact. energy: -0.167 local terms energy: -86.609122 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -5.897 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -135.766772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.766772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.766772 (E_RNA) where: Base-Base interactions energy: -55.843 where: short stacking energy: -46.013 Base-Backbone interact. energy: -0.416 local terms energy: -79.507142 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -12.025 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -106.598092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.598092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.598092 (E_RNA) where: Base-Base interactions energy: -41.040 where: short stacking energy: -38.954 Base-Backbone interact. energy: -0.233 local terms energy: -65.324956 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: 0.940 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -112.343053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.343053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.343053 (E_RNA) where: Base-Base interactions energy: -44.233 where: short stacking energy: -32.368 Base-Backbone interact. energy: -1.447 local terms energy: -66.662874 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -2.836 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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -341.165884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.165884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.165884 (E_RNA) where: Base-Base interactions energy: -239.024 where: short stacking energy: -96.700 Base-Backbone interact. energy: -0.031 local terms energy: -102.110958 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -27.630 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: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -298.821444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.821444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.821444 (E_RNA) where: Base-Base interactions energy: -191.411 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.452 local terms energy: -106.958446 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -301.350521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.350521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.350521 (E_RNA) where: Base-Base interactions energy: -197.621 where: short stacking energy: -89.454 Base-Backbone interact. energy: -0.479 local terms energy: -103.250409 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -18.836 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -306.315171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.315171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.315171 (E_RNA) where: Base-Base interactions energy: -197.315 where: short stacking energy: -92.840 Base-Backbone interact. energy: -0.416 local terms energy: -108.584353 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -241.322740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.322740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.322740 (E_RNA) where: Base-Base interactions energy: -158.680 where: short stacking energy: -78.712 Base-Backbone interact. energy: -0.366 local terms energy: -82.277291 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -15.073 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -237.330204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.330204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.330204 (E_RNA) where: Base-Base interactions energy: -148.523 where: short stacking energy: -71.696 Base-Backbone interact. energy: -0.654 local terms energy: -88.153333 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -13.828 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -240.980930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.980930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.980930 (E_RNA) where: Base-Base interactions energy: -159.298 where: short stacking energy: -74.648 Base-Backbone interact. energy: -1.164 local terms energy: -80.519035 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -128.482449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.482449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.482449 (E_RNA) where: Base-Base interactions energy: -63.866 where: short stacking energy: -52.927 Base-Backbone interact. energy: 1.311 local terms energy: -65.927236 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -9.608 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -132.289172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.289172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.289172 (E_RNA) where: Base-Base interactions energy: -56.132 where: short stacking energy: -47.636 Base-Backbone interact. energy: 0.554 local terms energy: -76.710538 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -113.330594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.330594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.330594 (E_RNA) where: Base-Base interactions energy: -49.052 where: short stacking energy: -35.356 Base-Backbone interact. energy: -0.266 local terms energy: -64.012077 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -7.299 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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -346.302356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.302356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.302356 (E_RNA) where: Base-Base interactions energy: -235.747 where: short stacking energy: -96.092 Base-Backbone interact. energy: -0.012 local terms energy: -110.543337 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -30.385 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -306.557875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.557875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.557875 (E_RNA) where: Base-Base interactions energy: -212.926 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.646 local terms energy: -92.985830 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -21.022 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -294.996403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.996403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.996403 (E_RNA) where: Base-Base interactions energy: -188.825 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.165 local terms energy: -106.006265 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -304.338009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.338009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.338009 (E_RNA) where: Base-Base interactions energy: -195.574 where: short stacking energy: -92.264 Base-Backbone interact. energy: -0.006 local terms energy: -108.758344 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -29.888 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: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -249.154956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.154956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.154956 (E_RNA) where: Base-Base interactions energy: -160.478 where: short stacking energy: -73.528 Base-Backbone interact. energy: -0.127 local terms energy: -88.550349 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -18.904 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: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -247.180845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.180845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.180845 (E_RNA) where: Base-Base interactions energy: -152.361 where: short stacking energy: -74.808 Base-Backbone interact. energy: -0.191 local terms energy: -94.627979 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -22.321 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -237.838138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.838138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.838138 (E_RNA) where: Base-Base interactions energy: -154.292 where: short stacking energy: -79.175 Base-Backbone interact. energy: -0.657 local terms energy: -82.889211 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -22.519 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -118.271440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.271440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.271440 (E_RNA) where: Base-Base interactions energy: -54.158 where: short stacking energy: -48.739 Base-Backbone interact. energy: -0.396 local terms energy: -63.717840 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -2.574 tors. eta vs tors. theta energy: -6.976 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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -108.362771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.362771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.362771 (E_RNA) where: Base-Base interactions energy: -45.827 where: short stacking energy: -38.419 Base-Backbone interact. energy: -0.155 local terms energy: -62.380123 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -3.256 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: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -94.901181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.901181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.901181 (E_RNA) where: Base-Base interactions energy: -35.093 where: short stacking energy: -34.468 Base-Backbone interact. energy: -0.261 local terms energy: -59.546909 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -345.753174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.753174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.753174 (E_RNA) where: Base-Base interactions energy: -238.032 where: short stacking energy: -95.291 Base-Backbone interact. energy: -2.309 local terms energy: -105.412169 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -305.334573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.334573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.334573 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -84.226 Base-Backbone interact. energy: -0.021 local terms energy: -103.886842 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -17.997 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -304.357176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.357176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.357176 (E_RNA) where: Base-Base interactions energy: -198.770 where: short stacking energy: -96.993 Base-Backbone interact. energy: -0.014 local terms energy: -105.572780 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -30.883 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: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -290.302593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.302593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.302593 (E_RNA) where: Base-Base interactions energy: -186.239 where: short stacking energy: -89.565 Base-Backbone interact. energy: -0.073 local terms energy: -103.990194 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -28.492 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: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -277.694222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.694222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.694222 (E_RNA) where: Base-Base interactions energy: -175.592 where: short stacking energy: -90.498 Base-Backbone interact. energy: -0.104 local terms energy: -101.997806 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -226.614175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.614175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.614175 (E_RNA) where: Base-Base interactions energy: -143.619 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.003 local terms energy: -82.992139 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -19.284 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -236.919423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.919423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.919423 (E_RNA) where: Base-Base interactions energy: -150.639 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.093 local terms energy: -86.187140 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -21.917 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: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -119.755718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.755718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.755718 (E_RNA) where: Base-Base interactions energy: -51.719 where: short stacking energy: -39.492 Base-Backbone interact. energy: 0.351 local terms energy: -68.387702 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -108.832356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.832356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.832356 (E_RNA) where: Base-Base interactions energy: -44.589 where: short stacking energy: -40.603 Base-Backbone interact. energy: 0.253 local terms energy: -64.495932 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -8.419 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -117.928803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.928803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.928803 (E_RNA) where: Base-Base interactions energy: -54.415 where: short stacking energy: -33.765 Base-Backbone interact. energy: -0.359 local terms energy: -63.154656 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: 1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -330.868153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.868153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.868153 (E_RNA) where: Base-Base interactions energy: -228.276 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.144 local terms energy: -102.448542 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -310.176051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.176051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.176051 (E_RNA) where: Base-Base interactions energy: -197.446 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.042 local terms energy: -112.687905 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -311.545211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.545211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.545211 (E_RNA) where: Base-Base interactions energy: -204.523 where: short stacking energy: -103.862 Base-Backbone interact. energy: -0.007 local terms energy: -107.015281 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -276.307200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.307200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.307200 (E_RNA) where: Base-Base interactions energy: -172.863 where: short stacking energy: -99.709 Base-Backbone interact. energy: -0.205 local terms energy: -103.238533 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -32.231 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: 223 Temperature: 1.100000 Total energy: -277.756431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.756431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.756431 (E_RNA) where: Base-Base interactions energy: -178.899 where: short stacking energy: -99.402 Base-Backbone interact. energy: -0.263 local terms energy: -98.594176 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -243.948948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.948948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.948948 (E_RNA) where: Base-Base interactions energy: -140.002 where: short stacking energy: -75.621 Base-Backbone interact. energy: -0.319 local terms energy: -103.628273 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -15.811 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -231.401222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.401222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.401222 (E_RNA) where: Base-Base interactions energy: -143.627 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.305 local terms energy: -87.469304 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -21.173 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: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -121.543358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.543358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.543358 (E_RNA) where: Base-Base interactions energy: -65.608 where: short stacking energy: -20.747 Base-Backbone interact. energy: 1.435 local terms energy: -57.370255 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: 0.787 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -107.541429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.541429 (E_RNA) where: Base-Base interactions energy: -43.776 where: short stacking energy: -31.496 Base-Backbone interact. energy: -0.791 local terms energy: -62.974173 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: 5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -97.798289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.798289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.798289 (E_RNA) where: Base-Base interactions energy: -23.549 where: short stacking energy: -19.850 Base-Backbone interact. energy: -0.090 local terms energy: -74.159558 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: 0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -310.273612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.273612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.273612 (E_RNA) where: Base-Base interactions energy: -201.500 where: short stacking energy: -93.884 Base-Backbone interact. energy: -0.015 local terms energy: -108.759489 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -28.670 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -334.018161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.018161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.018161 (E_RNA) where: Base-Base interactions energy: -220.641 where: short stacking energy: -90.728 Base-Backbone interact. energy: -0.114 local terms energy: -113.262621 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -30.130 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -305.424129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.424129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.424129 (E_RNA) where: Base-Base interactions energy: -207.760 where: short stacking energy: -97.455 Base-Backbone interact. energy: -0.306 local terms energy: -97.357795 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -23.401 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -260.192570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.192570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.192570 (E_RNA) where: Base-Base interactions energy: -163.592 where: short stacking energy: -84.814 Base-Backbone interact. energy: -0.447 local terms energy: -96.152894 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -270.200191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.200191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.200191 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.640 local terms energy: -92.729029 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -23.343 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -247.628654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.628654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.628654 (E_RNA) where: Base-Base interactions energy: -165.774 where: short stacking energy: -78.228 Base-Backbone interact. energy: -0.323 local terms energy: -81.530914 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -12.288 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -216.894997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.894997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.894997 (E_RNA) where: Base-Base interactions energy: -133.139 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.146 local terms energy: -83.610651 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -10.045 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -115.470605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.470605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.470605 (E_RNA) where: Base-Base interactions energy: -45.370 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.187 local terms energy: -69.913286 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -14.275 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: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -115.922964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.922964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.922964 (E_RNA) where: Base-Base interactions energy: -48.358 where: short stacking energy: -39.087 Base-Backbone interact. energy: -1.814 local terms energy: -65.750942 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -3.764 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -101.047443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.047443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.047443 (E_RNA) where: Base-Base interactions energy: -41.747 where: short stacking energy: -34.744 Base-Backbone interact. energy: -0.115 local terms energy: -59.185138 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -3.117 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -324.355164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.355164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.355164 (E_RNA) where: Base-Base interactions energy: -209.040 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.191 local terms energy: -115.124432 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -33.376 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -307.260091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.260091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.260091 (E_RNA) where: Base-Base interactions energy: -204.500 where: short stacking energy: -96.182 Base-Backbone interact. energy: -0.653 local terms energy: -102.107030 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -26.821 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -312.969113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.969113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.969113 (E_RNA) where: Base-Base interactions energy: -204.001 where: short stacking energy: -94.622 Base-Backbone interact. energy: -0.004 local terms energy: -108.964154 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -28.718 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -288.254826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.254826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.254826 (E_RNA) where: Base-Base interactions energy: -186.933 where: short stacking energy: -95.712 Base-Backbone interact. energy: -0.033 local terms energy: -101.288317 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -14.150 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: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -251.311602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.311602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.311602 (E_RNA) where: Base-Base interactions energy: -159.068 where: short stacking energy: -74.441 Base-Backbone interact. energy: -1.053 local terms energy: -91.190581 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -14.573 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -242.968467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.968467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.968467 (E_RNA) where: Base-Base interactions energy: -153.119 where: short stacking energy: -68.034 Base-Backbone interact. energy: -0.173 local terms energy: -89.676294 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -15.109 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: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -236.663859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.663859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.663859 (E_RNA) where: Base-Base interactions energy: -150.539 where: short stacking energy: -73.547 Base-Backbone interact. energy: -0.382 local terms energy: -85.742799 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -119.403466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.403466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.403466 (E_RNA) where: Base-Base interactions energy: -55.679 where: short stacking energy: -44.371 Base-Backbone interact. energy: -0.362 local terms energy: -63.361777 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -9.668 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: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -101.120828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.120828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.120828 (E_RNA) where: Base-Base interactions energy: -38.570 where: short stacking energy: -36.499 Base-Backbone interact. energy: -0.360 local terms energy: -62.191025 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -90.428179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.428179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.428179 (E_RNA) where: Base-Base interactions energy: -36.144 where: short stacking energy: -19.760 Base-Backbone interact. energy: 0.642 local terms energy: -54.925617 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: 6.575 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: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -311.805245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.805245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.805245 (E_RNA) where: Base-Base interactions energy: -202.487 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.749 local terms energy: -108.569828 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -28.962 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -310.245643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.245643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.245643 (E_RNA) where: Base-Base interactions energy: -198.302 where: short stacking energy: -98.587 Base-Backbone interact. energy: -0.003 local terms energy: -111.940313 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -29.034 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -314.122844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.122844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.122844 (E_RNA) where: Base-Base interactions energy: -210.713 where: short stacking energy: -93.158 Base-Backbone interact. energy: -0.124 local terms energy: -103.285847 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -28.282 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -288.296640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.296640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.296640 (E_RNA) where: Base-Base interactions energy: -182.700 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.004 local terms energy: -105.592571 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -24.420 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -255.869218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.869218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.869218 (E_RNA) where: Base-Base interactions energy: -164.416 where: short stacking energy: -75.354 Base-Backbone interact. energy: -0.211 local terms energy: -91.242307 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -14.429 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -252.163152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.163152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.163152 (E_RNA) where: Base-Base interactions energy: -166.688 where: short stacking energy: -84.127 Base-Backbone interact. energy: -0.836 local terms energy: -84.640111 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -236.016503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.016503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.016503 (E_RNA) where: Base-Base interactions energy: -150.958 where: short stacking energy: -74.694 Base-Backbone interact. energy: -0.207 local terms energy: -84.851510 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -12.363 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -127.185437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.185437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.185437 (E_RNA) where: Base-Base interactions energy: -52.005 where: short stacking energy: -42.792 Base-Backbone interact. energy: 0.956 local terms energy: -76.136134 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -6.071 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -102.293499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.293499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.293499 (E_RNA) where: Base-Base interactions energy: -35.469 where: short stacking energy: -35.397 Base-Backbone interact. energy: -0.246 local terms energy: -66.578661 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -3.040 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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -95.606477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.606477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.606477 (E_RNA) where: Base-Base interactions energy: -29.842 where: short stacking energy: -27.499 Base-Backbone interact. energy: 0.538 local terms energy: -66.301728 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: 2.575 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -320.397427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.397427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.397427 (E_RNA) where: Base-Base interactions energy: -216.706 where: short stacking energy: -97.901 Base-Backbone interact. energy: -0.006 local terms energy: -103.685833 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -26.485 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -327.669406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.669406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.669406 (E_RNA) where: Base-Base interactions energy: -219.623 where: short stacking energy: -102.083 Base-Backbone interact. energy: 0.880 local terms energy: -108.926951 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -29.679 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -305.988514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.988514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.988514 (E_RNA) where: Base-Base interactions energy: -208.839 where: short stacking energy: -99.285 Base-Backbone interact. energy: -0.631 local terms energy: -96.518976 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -29.184 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -253.460086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.460086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.460086 (E_RNA) where: Base-Base interactions energy: -165.885 where: short stacking energy: -70.559 Base-Backbone interact. energy: -0.345 local terms energy: -87.230366 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -15.404 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -269.839714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.839714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.839714 (E_RNA) where: Base-Base interactions energy: -180.937 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.622 local terms energy: -88.280977 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -26.357 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -232.074900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.074900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.074900 (E_RNA) where: Base-Base interactions energy: -152.232 where: short stacking energy: -63.170 Base-Backbone interact. energy: -0.715 local terms energy: -79.128111 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -12.043 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -232.729153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.729153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.729153 (E_RNA) where: Base-Base interactions energy: -162.477 where: short stacking energy: -81.510 Base-Backbone interact. energy: -0.428 local terms energy: -69.824349 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -9.185 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -131.007099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.007099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.007099 (E_RNA) where: Base-Base interactions energy: -68.117 where: short stacking energy: -39.899 Base-Backbone interact. energy: -0.738 local terms energy: -62.152850 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: 1.348 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -121.926959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.926959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.926959 (E_RNA) where: Base-Base interactions energy: -57.681 where: short stacking energy: -39.785 Base-Backbone interact. energy: -0.074 local terms energy: -64.171457 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -6.498 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: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -107.389220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.389220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.389220 (E_RNA) where: Base-Base interactions energy: -45.588 where: short stacking energy: -31.703 Base-Backbone interact. energy: 0.004 local terms energy: -61.805053 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -333.057918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.057918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.057918 (E_RNA) where: Base-Base interactions energy: -225.296 where: short stacking energy: -97.577 Base-Backbone interact. energy: -2.163 local terms energy: -105.598233 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -30.165 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -308.416860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.416860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.416860 (E_RNA) where: Base-Base interactions energy: -205.535 where: short stacking energy: -94.068 Base-Backbone interact. energy: -0.325 local terms energy: -102.557391 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -293.906447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.906447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.906447 (E_RNA) where: Base-Base interactions energy: -194.159 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.123 local terms energy: -99.624943 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -25.747 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: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -246.250531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.250531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.250531 (E_RNA) where: Base-Base interactions energy: -160.954 where: short stacking energy: -73.288 Base-Backbone interact. energy: -0.766 local terms energy: -84.530636 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -13.802 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: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -229.011036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.011036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.011036 (E_RNA) where: Base-Base interactions energy: -149.943 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.260 local terms energy: -78.808595 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -13.282 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -273.172946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.172946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.172946 (E_RNA) where: Base-Base interactions energy: -175.320 where: short stacking energy: -81.344 Base-Backbone interact. energy: -0.117 local terms energy: -97.735557 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -15.695 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -227.460337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.460337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.460337 (E_RNA) where: Base-Base interactions energy: -150.638 where: short stacking energy: -70.802 Base-Backbone interact. energy: 1.870 local terms energy: -78.692488 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -13.608 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: 228 Temperature: 1.250000 Total energy: -122.882153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.882153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.882153 (E_RNA) where: Base-Base interactions energy: -56.064 where: short stacking energy: -33.681 Base-Backbone interact. energy: -0.703 local terms energy: -66.114893 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -113.688218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.688218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.688218 (E_RNA) where: Base-Base interactions energy: -43.665 where: short stacking energy: -42.999 Base-Backbone interact. energy: 0.584 local terms energy: -70.606827 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -102.976272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.976272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.976272 (E_RNA) where: Base-Base interactions energy: -27.583 where: short stacking energy: -26.143 Base-Backbone interact. energy: -0.311 local terms energy: -75.082354 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -332.890141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.890141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.890141 (E_RNA) where: Base-Base interactions energy: -218.002 where: short stacking energy: -96.787 Base-Backbone interact. energy: -0.890 local terms energy: -113.998172 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -30.515 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -312.741535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.741535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.741535 (E_RNA) where: Base-Base interactions energy: -206.245 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.010 local terms energy: -106.487181 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -32.410 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -294.847361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.847361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.847361 (E_RNA) where: Base-Base interactions energy: -189.813 where: short stacking energy: -89.887 Base-Backbone interact. energy: -0.685 local terms energy: -104.349425 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -27.529 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -274.230778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.230778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.230778 (E_RNA) where: Base-Base interactions energy: -177.332 where: short stacking energy: -88.795 Base-Backbone interact. energy: -0.346 local terms energy: -96.553433 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -239.857300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.857300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.857300 (E_RNA) where: Base-Base interactions energy: -153.894 where: short stacking energy: -78.089 Base-Backbone interact. energy: -0.016 local terms energy: -85.947641 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -14.756 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -254.400693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.400693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.400693 (E_RNA) where: Base-Base interactions energy: -162.534 where: short stacking energy: -75.415 Base-Backbone interact. energy: -0.961 local terms energy: -90.905643 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -27.136 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -209.779254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.779254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.779254 (E_RNA) where: Base-Base interactions energy: -130.111 where: short stacking energy: -66.954 Base-Backbone interact. energy: 1.632 local terms energy: -81.300477 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -127.874414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.874414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.874414 (E_RNA) where: Base-Base interactions energy: -64.363 where: short stacking energy: -37.896 Base-Backbone interact. energy: -0.157 local terms energy: -63.354279 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -111.746314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.746314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.746314 (E_RNA) where: Base-Base interactions energy: -36.754 where: short stacking energy: -28.299 Base-Backbone interact. energy: 2.831 local terms energy: -77.823471 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -2.937 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: 229 Temperature: 1.350000 Total energy: -106.383879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.383879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.383879 (E_RNA) where: Base-Base interactions energy: -50.374 where: short stacking energy: -39.799 Base-Backbone interact. energy: -0.178 local terms energy: -55.832767 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -1.162 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -314.800586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.800586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.800586 (E_RNA) where: Base-Base interactions energy: -207.103 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.414 local terms energy: -107.283329 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -331.158135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.158135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.158135 (E_RNA) where: Base-Base interactions energy: -227.487 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.018 local terms energy: -103.653369 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -30.547 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: 230 Temperature: 1.000000 Total energy: -260.583420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.583420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.583420 (E_RNA) where: Base-Base interactions energy: -176.247 where: short stacking energy: -73.390 Base-Backbone interact. energy: -2.665 local terms energy: -81.671342 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -293.768347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.768347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.768347 (E_RNA) where: Base-Base interactions energy: -201.836 where: short stacking energy: -90.459 Base-Backbone interact. energy: -0.578 local terms energy: -91.354744 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -277.625125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.625125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.625125 (E_RNA) where: Base-Base interactions energy: -183.053 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.441 local terms energy: -94.130918 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -9.447 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: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -246.365590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.365590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.365590 (E_RNA) where: Base-Base interactions energy: -165.707 where: short stacking energy: -87.287 Base-Backbone interact. energy: -0.182 local terms energy: -80.476739 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -9.974 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -10.763 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: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -157.306172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.306172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.306172 (E_RNA) where: Base-Base interactions energy: -85.149 where: short stacking energy: -56.813 Base-Backbone interact. energy: -0.365 local terms energy: -71.792212 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -201.133809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.133809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.133809 (E_RNA) where: Base-Base interactions energy: -120.388 where: short stacking energy: -55.136 Base-Backbone interact. energy: -0.997 local terms energy: -79.748213 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -12.139 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -105.294651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.294651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.294651 (E_RNA) where: Base-Base interactions energy: -35.699 where: short stacking energy: -35.699 Base-Backbone interact. energy: 0.276 local terms energy: -69.871191 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -102.181262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.181262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.181262 (E_RNA) where: Base-Base interactions energy: -44.779 where: short stacking energy: -32.039 Base-Backbone interact. energy: -0.335 local terms energy: -57.066329 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -2.366 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -325.994389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.994389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.994389 (E_RNA) where: Base-Base interactions energy: -207.582 where: short stacking energy: -96.968 Base-Backbone interact. energy: -0.237 local terms energy: -118.175150 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -31.279 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: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -331.311395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.311395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.311395 (E_RNA) where: Base-Base interactions energy: -226.858 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.024 local terms energy: -104.429420 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -28.570 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: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -261.972598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.972598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.972598 (E_RNA) where: Base-Base interactions energy: -162.126 where: short stacking energy: -77.923 Base-Backbone interact. energy: -2.727 local terms energy: -97.120128 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -14.083 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -286.499814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.499814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.499814 (E_RNA) where: Base-Base interactions energy: -189.353 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.208 local terms energy: -96.938545 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -9.396 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -288.208870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.208870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.208870 (E_RNA) where: Base-Base interactions energy: -185.747 where: short stacking energy: -88.081 Base-Backbone interact. energy: -0.015 local terms energy: -102.446230 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -24.865 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -239.810650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.810650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.810650 (E_RNA) where: Base-Base interactions energy: -149.845 where: short stacking energy: -81.175 Base-Backbone interact. energy: -0.209 local terms energy: -89.756916 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -168.347595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.347595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.347595 (E_RNA) where: Base-Base interactions energy: -84.764 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.027 local terms energy: -83.557251 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -13.565 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -182.828075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.828075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.828075 (E_RNA) where: Base-Base interactions energy: -102.021 where: short stacking energy: -52.130 Base-Backbone interact. energy: -0.207 local terms energy: -80.599788 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -10.624 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -108.908798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.908798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.908798 (E_RNA) where: Base-Base interactions energy: -34.336 where: short stacking energy: -34.336 Base-Backbone interact. energy: -0.037 local terms energy: -74.536184 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -6.048 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: 231 Temperature: 1.350000 Total energy: -103.738001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.738001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.738001 (E_RNA) where: Base-Base interactions energy: -36.870 where: short stacking energy: -26.994 Base-Backbone interact. energy: 1.991 local terms energy: -68.859430 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -342.083101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.083101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.083101 (E_RNA) where: Base-Base interactions energy: -234.234 where: short stacking energy: -100.433 Base-Backbone interact. energy: -0.009 local terms energy: -107.839611 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -29.293 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -316.282628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.282628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.282628 (E_RNA) where: Base-Base interactions energy: -202.342 where: short stacking energy: -91.953 Base-Backbone interact. energy: 0.156 local terms energy: -114.096144 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -28.670 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -293.136299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.136299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.136299 (E_RNA) where: Base-Base interactions energy: -190.944 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.012 local terms energy: -102.179992 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -16.930 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: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -250.207079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.207079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.207079 (E_RNA) where: Base-Base interactions energy: -161.920 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.501 local terms energy: -87.786032 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -281.103809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.103809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.103809 (E_RNA) where: Base-Base interactions energy: -192.898 where: short stacking energy: -89.837 Base-Backbone interact. energy: -1.175 local terms energy: -87.030995 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -20.781 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -242.406441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.406441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.406441 (E_RNA) where: Base-Base interactions energy: -143.104 where: short stacking energy: -71.757 Base-Backbone interact. energy: -0.663 local terms energy: -98.638592 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -19.811 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: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -209.238692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.238692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.238692 (E_RNA) where: Base-Base interactions energy: -121.211 where: short stacking energy: -52.197 Base-Backbone interact. energy: -0.800 local terms energy: -87.227676 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -8.051 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -144.554402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.554402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.554402 (E_RNA) where: Base-Base interactions energy: -70.701 where: short stacking energy: -48.200 Base-Backbone interact. energy: -0.304 local terms energy: -73.548777 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -108.513449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.513449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.513449 (E_RNA) where: Base-Base interactions energy: -58.232 where: short stacking energy: -43.320 Base-Backbone interact. energy: 0.416 local terms energy: -50.697977 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -2.534 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -94.846475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.846475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.846475 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.969 local terms energy: -59.056339 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -10.250 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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -336.263516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.263516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.263516 (E_RNA) where: Base-Base interactions energy: -230.216 where: short stacking energy: -99.603 Base-Backbone interact. energy: -0.048 local terms energy: -105.999149 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -28.338 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: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -309.203527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.203527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.203527 (E_RNA) where: Base-Base interactions energy: -205.924 where: short stacking energy: -101.894 Base-Backbone interact. energy: 2.138 local terms energy: -105.416967 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -302.088206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.088206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.088206 (E_RNA) where: Base-Base interactions energy: -192.207 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.663 local terms energy: -109.218140 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -30.810 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -287.650521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.650521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.650521 (E_RNA) where: Base-Base interactions energy: -196.249 where: short stacking energy: -82.950 Base-Backbone interact. energy: -0.012 local terms energy: -91.389688 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -26.129 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: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -253.570388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.570388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.570388 (E_RNA) where: Base-Base interactions energy: -157.133 where: short stacking energy: -74.656 Base-Backbone interact. energy: -0.393 local terms energy: -96.044542 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -12.156 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: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -249.766777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.766777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.766777 (E_RNA) where: Base-Base interactions energy: -161.266 where: short stacking energy: -70.717 Base-Backbone interact. energy: -0.276 local terms energy: -88.224970 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -5.228 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: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -242.622350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.622350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.622350 (E_RNA) where: Base-Base interactions energy: -147.137 where: short stacking energy: -71.347 Base-Backbone interact. energy: -0.193 local terms energy: -95.292671 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -15.885 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -126.507016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.507016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.507016 (E_RNA) where: Base-Base interactions energy: -57.873 where: short stacking energy: -33.571 Base-Backbone interact. energy: -0.711 local terms energy: -67.923166 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -117.113731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.113731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.113731 (E_RNA) where: Base-Base interactions energy: -35.549 where: short stacking energy: -33.728 Base-Backbone interact. energy: -1.334 local terms energy: -80.230885 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -8.737 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -98.633370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.633370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.633370 (E_RNA) where: Base-Base interactions energy: -46.630 where: short stacking energy: -29.225 Base-Backbone interact. energy: -0.341 local terms energy: -51.662347 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: 2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -303.262686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.262686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.262686 (E_RNA) where: Base-Base interactions energy: -191.990 where: short stacking energy: -95.170 Base-Backbone interact. energy: -0.045 local terms energy: -111.227889 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -28.830 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -325.955588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.955588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.955588 (E_RNA) where: Base-Base interactions energy: -214.482 where: short stacking energy: -101.087 Base-Backbone interact. energy: -0.008 local terms energy: -111.465295 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -28.233 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -298.479150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.479150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.479150 (E_RNA) where: Base-Base interactions energy: -192.229 where: short stacking energy: -88.788 Base-Backbone interact. energy: -0.539 local terms energy: -105.710823 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -27.753 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -286.578096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.578096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.578096 (E_RNA) where: Base-Base interactions energy: -193.568 where: short stacking energy: -99.171 Base-Backbone interact. energy: -0.023 local terms energy: -92.987542 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -254.018957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.018957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.018957 (E_RNA) where: Base-Base interactions energy: -155.066 where: short stacking energy: -75.199 Base-Backbone interact. energy: -0.211 local terms energy: -98.742134 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -25.273 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -243.397562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.397562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.397562 (E_RNA) where: Base-Base interactions energy: -156.967 where: short stacking energy: -72.464 Base-Backbone interact. energy: -0.342 local terms energy: -86.088391 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -19.518 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -239.898763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.898763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.898763 (E_RNA) where: Base-Base interactions energy: -152.699 where: short stacking energy: -78.202 Base-Backbone interact. energy: -0.012 local terms energy: -87.187560 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -110.312683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.312683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.312683 (E_RNA) where: Base-Base interactions energy: -39.496 where: short stacking energy: -27.824 Base-Backbone interact. energy: -0.258 local terms energy: -70.557816 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -1.744 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -115.145433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.145433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.145433 (E_RNA) where: Base-Base interactions energy: -34.328 where: short stacking energy: -30.229 Base-Backbone interact. energy: -1.396 local terms energy: -79.421077 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -16.125 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -121.470389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.470389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.470389 (E_RNA) where: Base-Base interactions energy: -53.162 where: short stacking energy: -41.754 Base-Backbone interact. energy: -0.115 local terms energy: -68.192930 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -5.656 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: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -318.498961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.498961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.498961 (E_RNA) where: Base-Base interactions energy: -205.299 where: short stacking energy: -104.409 Base-Backbone interact. energy: -0.038 local terms energy: -113.162402 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -329.529005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.529005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.529005 (E_RNA) where: Base-Base interactions energy: -210.060 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.035 local terms energy: -119.433460 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -33.917 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -298.373879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.373879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.373879 (E_RNA) where: Base-Base interactions energy: -204.265 where: short stacking energy: -89.791 Base-Backbone interact. energy: -0.024 local terms energy: -94.084808 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -27.603 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: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -280.088436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.088436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.088436 (E_RNA) where: Base-Base interactions energy: -181.298 where: short stacking energy: -85.446 Base-Backbone interact. energy: -0.057 local terms energy: -98.733879 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -24.396 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: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -267.052051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.052051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.052051 (E_RNA) where: Base-Base interactions energy: -174.529 where: short stacking energy: -84.565 Base-Backbone interact. energy: -0.160 local terms energy: -92.363162 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -17.832 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -254.863525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.863525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.863525 (E_RNA) where: Base-Base interactions energy: -160.082 where: short stacking energy: -68.411 Base-Backbone interact. energy: -0.712 local terms energy: -94.069347 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -18.754 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -241.514161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.514161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.514161 (E_RNA) where: Base-Base interactions energy: -156.241 where: short stacking energy: -81.605 Base-Backbone interact. energy: 0.035 local terms energy: -85.307800 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -17.477 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -123.581436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.581436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.581436 (E_RNA) where: Base-Base interactions energy: -53.401 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.376 local terms energy: -69.804661 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.070 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -105.034633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.034633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.034633 (E_RNA) where: Base-Base interactions energy: -32.936 where: short stacking energy: -32.644 Base-Backbone interact. energy: 0.153 local terms energy: -72.252151 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -101.095929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.095929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.095929 (E_RNA) where: Base-Base interactions energy: -50.395 where: short stacking energy: -34.656 Base-Backbone interact. energy: 0.563 local terms energy: -51.264379 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -9.664 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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -332.578368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.578368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.578368 (E_RNA) where: Base-Base interactions energy: -225.901 where: short stacking energy: -94.170 Base-Backbone interact. energy: -0.198 local terms energy: -106.479669 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -25.384 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -308.727127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.727127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.727127 (E_RNA) where: Base-Base interactions energy: -203.288 where: short stacking energy: -103.684 Base-Backbone interact. energy: -1.334 local terms energy: -104.104440 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -31.125 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: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -286.673941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.673941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.673941 (E_RNA) where: Base-Base interactions energy: -197.552 where: short stacking energy: -94.891 Base-Backbone interact. energy: -1.182 local terms energy: -87.940132 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -27.984 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: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -294.100498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.100498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.100498 (E_RNA) where: Base-Base interactions energy: -188.681 where: short stacking energy: -99.916 Base-Backbone interact. energy: -0.005 local terms energy: -105.414545 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -32.232 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -262.878000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.878000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.878000 (E_RNA) where: Base-Base interactions energy: -169.887 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.256 local terms energy: -92.734906 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -257.521764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.521764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.521764 (E_RNA) where: Base-Base interactions energy: -163.726 where: short stacking energy: -77.597 Base-Backbone interact. energy: 1.362 local terms energy: -95.157464 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -241.255536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.255536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.255536 (E_RNA) where: Base-Base interactions energy: -143.929 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.131 local terms energy: -97.196082 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -111.599512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.599512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.599512 (E_RNA) where: Base-Base interactions energy: -35.183 where: short stacking energy: -34.609 Base-Backbone interact. energy: -0.165 local terms energy: -76.251551 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -2.994 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -115.142714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.142714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.142714 (E_RNA) where: Base-Base interactions energy: -54.674 where: short stacking energy: -50.294 Base-Backbone interact. energy: -0.140 local terms energy: -60.328385 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -12.382 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -110.695315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.695315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.695315 (E_RNA) where: Base-Base interactions energy: -42.565 where: short stacking energy: -42.565 Base-Backbone interact. energy: -0.113 local terms energy: -68.017010 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -2.962 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -346.723496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.723496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.723496 (E_RNA) where: Base-Base interactions energy: -230.208 where: short stacking energy: -101.539 Base-Backbone interact. energy: -0.415 local terms energy: -116.100565 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -29.991 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: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -307.383453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.383453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.383453 (E_RNA) where: Base-Base interactions energy: -198.055 where: short stacking energy: -99.527 Base-Backbone interact. energy: -0.467 local terms energy: -108.861912 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -273.000113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.000113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.000113 (E_RNA) where: Base-Base interactions energy: -175.247 where: short stacking energy: -77.940 Base-Backbone interact. energy: -0.017 local terms energy: -97.736038 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -22.839 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -251.872305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.872305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.872305 (E_RNA) where: Base-Base interactions energy: -161.723 where: short stacking energy: -73.958 Base-Backbone interact. energy: -0.107 local terms energy: -90.041737 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -13.690 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -289.333497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.333497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.333497 (E_RNA) where: Base-Base interactions energy: -184.724 where: short stacking energy: -92.952 Base-Backbone interact. energy: -0.097 local terms energy: -104.512643 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -26.357 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -248.676062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.676062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.676062 (E_RNA) where: Base-Base interactions energy: -158.817 where: short stacking energy: -84.213 Base-Backbone interact. energy: -0.579 local terms energy: -89.279348 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -20.106 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -226.531830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.531830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.531830 (E_RNA) where: Base-Base interactions energy: -138.368 where: short stacking energy: -65.398 Base-Backbone interact. energy: -0.662 local terms energy: -87.501620 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -13.811 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: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -118.559679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.559679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.559679 (E_RNA) where: Base-Base interactions energy: -57.814 where: short stacking energy: -45.237 Base-Backbone interact. energy: -1.634 local terms energy: -59.111331 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -6.188 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -118.342548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.342548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.342548 (E_RNA) where: Base-Base interactions energy: -50.146 where: short stacking energy: -39.779 Base-Backbone interact. energy: -0.156 local terms energy: -68.040876 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -5.364 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -105.403775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.403775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.403775 (E_RNA) where: Base-Base interactions energy: -36.186 where: short stacking energy: -34.406 Base-Backbone interact. energy: -0.142 local terms energy: -69.075755 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -8.464 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -331.392892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.392892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.392892 (E_RNA) where: Base-Base interactions energy: -229.044 where: short stacking energy: -98.751 Base-Backbone interact. energy: -0.947 local terms energy: -101.401319 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -30.946 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -299.927761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.927761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.927761 (E_RNA) where: Base-Base interactions energy: -193.762 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.336 local terms energy: -105.830242 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -292.937033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.937033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.937033 (E_RNA) where: Base-Base interactions energy: -190.114 where: short stacking energy: -82.701 Base-Backbone interact. energy: -0.342 local terms energy: -102.481059 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -19.258 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -251.799265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.799265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.799265 (E_RNA) where: Base-Base interactions energy: -158.173 where: short stacking energy: -77.523 Base-Backbone interact. energy: -0.359 local terms energy: -93.266615 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -275.875168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.875168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.875168 (E_RNA) where: Base-Base interactions energy: -177.851 where: short stacking energy: -92.317 Base-Backbone interact. energy: 0.086 local terms energy: -98.109739 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -233.976302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.976302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.976302 (E_RNA) where: Base-Base interactions energy: -147.219 where: short stacking energy: -73.084 Base-Backbone interact. energy: -0.223 local terms energy: -86.534892 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -225.267444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.267444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.267444 (E_RNA) where: Base-Base interactions energy: -145.105 where: short stacking energy: -73.272 Base-Backbone interact. energy: -0.105 local terms energy: -80.057647 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -124.690164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690164 (E_RNA) where: Base-Base interactions energy: -55.386 where: short stacking energy: -38.449 Base-Backbone interact. energy: -0.622 local terms energy: -68.682387 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -117.496888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.496888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.496888 (E_RNA) where: Base-Base interactions energy: -55.562 where: short stacking energy: -47.635 Base-Backbone interact. energy: -0.294 local terms energy: -61.640910 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -7.600 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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -104.276556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.276556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.276556 (E_RNA) where: Base-Base interactions energy: -45.298 where: short stacking energy: -33.728 Base-Backbone interact. energy: 0.138 local terms energy: -59.116952 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -15.136 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: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -336.418471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.418471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.418471 (E_RNA) where: Base-Base interactions energy: -222.217 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.008 local terms energy: -114.192898 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -30.613 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: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -301.250249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.250249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.250249 (E_RNA) where: Base-Base interactions energy: -202.333 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.745 local terms energy: -98.172998 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -28.415 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -307.987641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987641 (E_RNA) where: Base-Base interactions energy: -198.317 where: short stacking energy: -96.871 Base-Backbone interact. energy: -0.431 local terms energy: -109.239706 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -29.672 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: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -258.938318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.938318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.938318 (E_RNA) where: Base-Base interactions energy: -170.091 where: short stacking energy: -82.824 Base-Backbone interact. energy: -0.250 local terms energy: -88.597482 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -13.266 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -251.626460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.626460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.626460 (E_RNA) where: Base-Base interactions energy: -163.302 where: short stacking energy: -77.510 Base-Backbone interact. energy: -0.114 local terms energy: -88.210264 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.080 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -252.300021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.300021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.300021 (E_RNA) where: Base-Base interactions energy: -170.460 where: short stacking energy: -78.754 Base-Backbone interact. energy: -0.400 local terms energy: -81.440039 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -19.385 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -232.729696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.729696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.729696 (E_RNA) where: Base-Base interactions energy: -151.976 where: short stacking energy: -82.658 Base-Backbone interact. energy: 0.527 local terms energy: -81.279795 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -16.672 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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -129.284215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.284215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.284215 (E_RNA) where: Base-Base interactions energy: -52.158 where: short stacking energy: -44.633 Base-Backbone interact. energy: -0.300 local terms energy: -76.825686 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -115.335694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.335694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.335694 (E_RNA) where: Base-Base interactions energy: -51.298 where: short stacking energy: -49.923 Base-Backbone interact. energy: 6.406 local terms energy: -70.443549 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -109.512821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.512821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.512821 (E_RNA) where: Base-Base interactions energy: -48.746 where: short stacking energy: -38.729 Base-Backbone interact. energy: -0.131 local terms energy: -60.635949 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -1.541 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -301.523324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.523324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.523324 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -98.279 Base-Backbone interact. energy: -0.512 local terms energy: -106.187736 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.809 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: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -322.071721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.071721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.071721 (E_RNA) where: Base-Base interactions energy: -218.138 where: short stacking energy: -97.007 Base-Backbone interact. energy: -0.372 local terms energy: -103.562092 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -31.007 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: 240 Temperature: 1.000000 Total energy: -284.300372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.300372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.300372 (E_RNA) where: Base-Base interactions energy: -181.254 where: short stacking energy: -87.726 Base-Backbone interact. energy: -0.130 local terms energy: -102.916168 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -25.973 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: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -259.660996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.660996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.660996 (E_RNA) where: Base-Base interactions energy: -166.681 where: short stacking energy: -86.945 Base-Backbone interact. energy: -0.284 local terms energy: -92.696145 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -258.452790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.452790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.452790 (E_RNA) where: Base-Base interactions energy: -171.969 where: short stacking energy: -82.839 Base-Backbone interact. energy: -0.644 local terms energy: -85.839959 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -24.001 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -250.113124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.113124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.113124 (E_RNA) where: Base-Base interactions energy: -163.065 where: short stacking energy: -73.220 Base-Backbone interact. energy: 0.888 local terms energy: -87.936664 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -17.728 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -238.349552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.349552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.349552 (E_RNA) where: Base-Base interactions energy: -141.944 where: short stacking energy: -64.409 Base-Backbone interact. energy: -0.104 local terms energy: -96.302092 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.638 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -110.928914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.928914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.928914 (E_RNA) where: Base-Base interactions energy: -54.868 where: short stacking energy: -31.763 Base-Backbone interact. energy: -1.030 local terms energy: -55.030776 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -3.839 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -114.146654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.146654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.146654 (E_RNA) where: Base-Base interactions energy: -49.843 where: short stacking energy: -39.324 Base-Backbone interact. energy: -0.226 local terms energy: -64.077171 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -2.498 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -105.934034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.934034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.934034 (E_RNA) where: Base-Base interactions energy: -37.239 where: short stacking energy: -37.239 Base-Backbone interact. energy: -0.089 local terms energy: -68.605300 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -308.672336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.672336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.672336 (E_RNA) where: Base-Base interactions energy: -202.718 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.205 local terms energy: -105.749241 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -327.018688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.018688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.018688 (E_RNA) where: Base-Base interactions energy: -230.889 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.212 local terms energy: -95.917526 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -25.786 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: 241 Temperature: 1.000000 Total energy: -287.916846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.916846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.916846 (E_RNA) where: Base-Base interactions energy: -189.382 where: short stacking energy: -79.950 Base-Backbone interact. energy: -0.110 local terms energy: -98.424615 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -22.830 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: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -256.054141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.054141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.054141 (E_RNA) where: Base-Base interactions energy: -173.981 where: short stacking energy: -95.825 Base-Backbone interact. energy: 1.479 local terms energy: -83.551292 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -272.122856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.122856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.122856 (E_RNA) where: Base-Base interactions energy: -180.626 where: short stacking energy: -83.260 Base-Backbone interact. energy: -0.782 local terms energy: -90.714290 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -23.243 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: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -244.199783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.199783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.199783 (E_RNA) where: Base-Base interactions energy: -147.157 where: short stacking energy: -71.406 Base-Backbone interact. energy: 0.820 local terms energy: -97.862792 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -225.004264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.004264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.004264 (E_RNA) where: Base-Base interactions energy: -152.995 where: short stacking energy: -81.346 Base-Backbone interact. energy: -0.104 local terms energy: -71.905191 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -10.761 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -8.542 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -122.385417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.385417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.385417 (E_RNA) where: Base-Base interactions energy: -47.403 where: short stacking energy: -47.403 Base-Backbone interact. energy: -0.166 local terms energy: -74.816534 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -102.543776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.543776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.543776 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -40.198 Base-Backbone interact. energy: -0.157 local terms energy: -59.388395 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: 0.952 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -99.189043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.189043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.189043 (E_RNA) where: Base-Base interactions energy: -34.987 where: short stacking energy: -30.238 Base-Backbone interact. energy: -0.299 local terms energy: -63.903789 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -330.223604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.223604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.223604 (E_RNA) where: Base-Base interactions energy: -223.197 where: short stacking energy: -89.266 Base-Backbone interact. energy: -2.260 local terms energy: -104.766249 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -26.784 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: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -305.320621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.320621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.320621 (E_RNA) where: Base-Base interactions energy: -202.072 where: short stacking energy: -95.174 Base-Backbone interact. energy: -0.003 local terms energy: -103.245898 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -293.063028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.063028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.063028 (E_RNA) where: Base-Base interactions energy: -200.619 where: short stacking energy: -88.514 Base-Backbone interact. energy: 0.095 local terms energy: -92.539116 where: bonds (distance) C4'-P energy: -8.065 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -24.026 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: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -269.438352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.438352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.438352 (E_RNA) where: Base-Base interactions energy: -173.839 where: short stacking energy: -92.148 Base-Backbone interact. energy: -1.648 local terms energy: -93.951339 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.037 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -277.208103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.208103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.208103 (E_RNA) where: Base-Base interactions energy: -183.056 where: short stacking energy: -84.315 Base-Backbone interact. energy: -0.253 local terms energy: -93.898739 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -25.156 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -245.687598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.687598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.687598 (E_RNA) where: Base-Base interactions energy: -150.772 where: short stacking energy: -77.654 Base-Backbone interact. energy: -0.094 local terms energy: -94.822115 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -19.521 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -118.445205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.445205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.445205 (E_RNA) where: Base-Base interactions energy: -39.795 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.788 local terms energy: -77.862118 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -10.401 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -210.055838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.055838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.055838 (E_RNA) where: Base-Base interactions energy: -132.925 where: short stacking energy: -61.598 Base-Backbone interact. energy: 2.392 local terms energy: -79.523134 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -15.190 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: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -118.447455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.447455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.447455 (E_RNA) where: Base-Base interactions energy: -49.295 where: short stacking energy: -45.235 Base-Backbone interact. energy: -0.274 local terms energy: -68.878789 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -102.092241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.092241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.092241 (E_RNA) where: Base-Base interactions energy: -50.123 where: short stacking energy: -34.322 Base-Backbone interact. energy: 1.216 local terms energy: -53.184644 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: 4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -346.117375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.117375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.117375 (E_RNA) where: Base-Base interactions energy: -237.398 where: short stacking energy: -104.270 Base-Backbone interact. energy: -0.021 local terms energy: -108.697914 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -28.595 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -306.929243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.929243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.929243 (E_RNA) where: Base-Base interactions energy: -207.723 where: short stacking energy: -98.845 Base-Backbone interact. energy: -0.950 local terms energy: -98.256608 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -22.871 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: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -288.234690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.234690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.234690 (E_RNA) where: Base-Base interactions energy: -198.762 where: short stacking energy: -89.020 Base-Backbone interact. energy: -1.388 local terms energy: -88.084296 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -281.599393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.599393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.599393 (E_RNA) where: Base-Base interactions energy: -182.907 where: short stacking energy: -97.303 Base-Backbone interact. energy: -0.500 local terms energy: -98.193134 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -269.546248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.546248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.546248 (E_RNA) where: Base-Base interactions energy: -165.480 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.597 local terms energy: -103.469952 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -248.563949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.563949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.563949 (E_RNA) where: Base-Base interactions energy: -149.267 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.103 local terms energy: -99.194302 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -18.529 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -125.746089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.746089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.746089 (E_RNA) where: Base-Base interactions energy: -55.705 where: short stacking energy: -52.479 Base-Backbone interact. energy: -0.934 local terms energy: -69.106816 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -4.380 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -233.977288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.977288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.977288 (E_RNA) where: Base-Base interactions energy: -147.326 where: short stacking energy: -67.471 Base-Backbone interact. energy: -0.131 local terms energy: -86.520136 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -15.778 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -116.844069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.844069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.844069 (E_RNA) where: Base-Base interactions energy: -51.095 where: short stacking energy: -34.767 Base-Backbone interact. energy: -0.228 local terms energy: -65.521152 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -5.032 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -131.548780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.548780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.548780 (E_RNA) where: Base-Base interactions energy: -81.865 where: short stacking energy: -49.950 Base-Backbone interact. energy: -0.615 local terms energy: -49.068514 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -5.534 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -336.109735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.109735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.109735 (E_RNA) where: Base-Base interactions energy: -231.279 where: short stacking energy: -94.376 Base-Backbone interact. energy: -0.067 local terms energy: -104.763202 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -27.722 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -303.647831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.647831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.647831 (E_RNA) where: Base-Base interactions energy: -203.529 where: short stacking energy: -93.441 Base-Backbone interact. energy: -0.509 local terms energy: -99.610174 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -28.287 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -285.629412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.629412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.629412 (E_RNA) where: Base-Base interactions energy: -189.729 where: short stacking energy: -92.136 Base-Backbone interact. energy: -0.237 local terms energy: -95.663350 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -14.264 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: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -284.722188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.722188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.722188 (E_RNA) where: Base-Base interactions energy: -182.699 where: short stacking energy: -85.401 Base-Backbone interact. energy: -0.623 local terms energy: -101.399936 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -16.023 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: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -242.893611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.893611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.893611 (E_RNA) where: Base-Base interactions energy: -144.889 where: short stacking energy: -71.728 Base-Backbone interact. energy: -0.288 local terms energy: -97.716477 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -227.656242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.656242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.656242 (E_RNA) where: Base-Base interactions energy: -153.678 where: short stacking energy: -58.750 Base-Backbone interact. energy: 2.608 local terms energy: -76.586979 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -9.438 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: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -234.169445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.169445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.169445 (E_RNA) where: Base-Base interactions energy: -156.886 where: short stacking energy: -75.595 Base-Backbone interact. energy: -1.220 local terms energy: -76.063536 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -10.529 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -119.905471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.905471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.905471 (E_RNA) where: Base-Base interactions energy: -44.460 where: short stacking energy: -32.483 Base-Backbone interact. energy: -0.230 local terms energy: -75.214988 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -10.530 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -117.107352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.107352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.107352 (E_RNA) where: Base-Base interactions energy: -52.601 where: short stacking energy: -40.358 Base-Backbone interact. energy: -0.313 local terms energy: -64.193874 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -6.361 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: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -103.206639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.206639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.206639 (E_RNA) where: Base-Base interactions energy: -27.877 where: short stacking energy: -27.877 Base-Backbone interact. energy: -0.500 local terms energy: -74.830124 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -333.960597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.960597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.960597 (E_RNA) where: Base-Base interactions energy: -225.409 where: short stacking energy: -98.464 Base-Backbone interact. energy: 0.242 local terms energy: -108.793216 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -30.614 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: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -307.622439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.622439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.622439 (E_RNA) where: Base-Base interactions energy: -200.035 where: short stacking energy: -98.831 Base-Backbone interact. energy: 1.388 local terms energy: -108.976060 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -32.418 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -294.021143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.021143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.021143 (E_RNA) where: Base-Base interactions energy: -191.179 where: short stacking energy: -93.910 Base-Backbone interact. energy: -1.245 local terms energy: -101.596849 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -16.838 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -279.067638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.067638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.067638 (E_RNA) where: Base-Base interactions energy: -182.945 where: short stacking energy: -83.464 Base-Backbone interact. energy: -0.269 local terms energy: -95.853741 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -26.286 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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -249.745532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.745532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.745532 (E_RNA) where: Base-Base interactions energy: -157.352 where: short stacking energy: -76.298 Base-Backbone interact. energy: 0.202 local terms energy: -92.595163 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -17.033 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -247.249493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.249493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.249493 (E_RNA) where: Base-Base interactions energy: -158.288 where: short stacking energy: -72.920 Base-Backbone interact. energy: -0.432 local terms energy: -88.529151 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -237.994392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.994392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.994392 (E_RNA) where: Base-Base interactions energy: -160.191 where: short stacking energy: -77.844 Base-Backbone interact. energy: -0.033 local terms energy: -77.770579 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -20.304 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: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -112.519055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.519055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.519055 (E_RNA) where: Base-Base interactions energy: -47.332 where: short stacking energy: -38.669 Base-Backbone interact. energy: -0.999 local terms energy: -64.188628 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -124.326962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.326962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.326962 (E_RNA) where: Base-Base interactions energy: -59.416 where: short stacking energy: -52.987 Base-Backbone interact. energy: 1.784 local terms energy: -66.695484 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -11.299 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -102.510471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.510471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.510471 (E_RNA) where: Base-Base interactions energy: -37.726 where: short stacking energy: -24.193 Base-Backbone interact. energy: -0.326 local terms energy: -64.458846 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -4.055 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -332.221415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.221415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.221415 (E_RNA) where: Base-Base interactions energy: -226.322 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.034 local terms energy: -105.865206 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -25.086 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -298.741074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.741074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.741074 (E_RNA) where: Base-Base interactions energy: -200.977 where: short stacking energy: -98.844 Base-Backbone interact. energy: -0.065 local terms energy: -97.698927 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -296.881527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.881527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.881527 (E_RNA) where: Base-Base interactions energy: -198.438 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.037 local terms energy: -98.406184 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -26.930 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: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -285.115263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.115263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.115263 (E_RNA) where: Base-Base interactions energy: -187.149 where: short stacking energy: -77.898 Base-Backbone interact. energy: 0.294 local terms energy: -98.260611 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -246.887545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.887545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.887545 (E_RNA) where: Base-Base interactions energy: -161.565 where: short stacking energy: -75.134 Base-Backbone interact. energy: -0.324 local terms energy: -84.998424 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -234.968938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.968938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.968938 (E_RNA) where: Base-Base interactions energy: -148.422 where: short stacking energy: -53.531 Base-Backbone interact. energy: -0.361 local terms energy: -86.185229 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -10.651 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -240.055546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.055546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.055546 (E_RNA) where: Base-Base interactions energy: -141.888 where: short stacking energy: -61.074 Base-Backbone interact. energy: -0.894 local terms energy: -97.272937 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -16.112 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: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -128.719518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.719518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.719518 (E_RNA) where: Base-Base interactions energy: -56.728 where: short stacking energy: -44.716 Base-Backbone interact. energy: -0.278 local terms energy: -71.713252 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -119.045496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.045496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.045496 (E_RNA) where: Base-Base interactions energy: -42.847 where: short stacking energy: -42.087 Base-Backbone interact. energy: -0.173 local terms energy: -76.025019 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -13.827 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: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -93.698521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.698521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.698521 (E_RNA) where: Base-Base interactions energy: -42.040 where: short stacking energy: -37.262 Base-Backbone interact. energy: 3.228 local terms energy: -54.887156 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -12.549 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -334.070196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.070196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.070196 (E_RNA) where: Base-Base interactions energy: -229.925 where: short stacking energy: -97.849 Base-Backbone interact. energy: -1.485 local terms energy: -102.660697 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -28.666 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -307.053820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.053820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.053820 (E_RNA) where: Base-Base interactions energy: -200.360 where: short stacking energy: -92.178 Base-Backbone interact. energy: -0.397 local terms energy: -106.296941 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -288.366175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.366175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.366175 (E_RNA) where: Base-Base interactions energy: -182.097 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.014 local terms energy: -106.254801 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -16.817 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -288.712073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.712073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.712073 (E_RNA) where: Base-Base interactions energy: -190.834 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.473 local terms energy: -97.404623 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -24.637 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -259.916098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.916098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.916098 (E_RNA) where: Base-Base interactions energy: -165.211 where: short stacking energy: -87.415 Base-Backbone interact. energy: -0.168 local terms energy: -94.537300 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -18.378 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -241.336501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.336501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.336501 (E_RNA) where: Base-Base interactions energy: -152.234 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.922 local terms energy: -88.180711 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -233.258995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.258995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.258995 (E_RNA) where: Base-Base interactions energy: -149.350 where: short stacking energy: -68.494 Base-Backbone interact. energy: -0.089 local terms energy: -83.819961 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -123.272319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.272319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.272319 (E_RNA) where: Base-Base interactions energy: -44.713 where: short stacking energy: -36.489 Base-Backbone interact. energy: 0.325 local terms energy: -78.883634 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -6.267 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -115.008442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.008442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.008442 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -39.168 Base-Backbone interact. energy: -1.494 local terms energy: -73.008512 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -108.509548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.509548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.509548 (E_RNA) where: Base-Base interactions energy: -43.189 where: short stacking energy: -27.303 Base-Backbone interact. energy: -0.628 local terms energy: -64.691999 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -337.588029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.588029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.588029 (E_RNA) where: Base-Base interactions energy: -227.036 where: short stacking energy: -96.154 Base-Backbone interact. energy: -0.336 local terms energy: -110.216402 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -28.442 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: 248 Temperature: 0.950000 Total energy: -304.841083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.841083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.841083 (E_RNA) where: Base-Base interactions energy: -197.163 where: short stacking energy: -97.826 Base-Backbone interact. energy: -0.519 local terms energy: -107.159857 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -27.632 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -285.023848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.023848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.023848 (E_RNA) where: Base-Base interactions energy: -182.256 where: short stacking energy: -84.016 Base-Backbone interact. energy: -0.024 local terms energy: -102.743070 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -282.703765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.703765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.703765 (E_RNA) where: Base-Base interactions energy: -180.456 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.033 local terms energy: -102.214882 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -251.973716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.973716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.973716 (E_RNA) where: Base-Base interactions energy: -168.223 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.534 local terms energy: -83.216197 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -22.611 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -238.617402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.617402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.617402 (E_RNA) where: Base-Base interactions energy: -148.104 where: short stacking energy: -73.575 Base-Backbone interact. energy: -0.237 local terms energy: -90.276426 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -14.158 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: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -229.171928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.171928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.171928 (E_RNA) where: Base-Base interactions energy: -152.368 where: short stacking energy: -64.151 Base-Backbone interact. energy: -0.279 local terms energy: -76.525103 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -16.732 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -119.548297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.548297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.548297 (E_RNA) where: Base-Base interactions energy: -45.384 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.120 local terms energy: -74.044262 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -10.174 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: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -118.008862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.008862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.008862 (E_RNA) where: Base-Base interactions energy: -49.459 where: short stacking energy: -36.409 Base-Backbone interact. energy: -0.938 local terms energy: -67.611653 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -0.591 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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -111.575299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.575299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.575299 (E_RNA) where: Base-Base interactions energy: -43.833 where: short stacking energy: -43.833 Base-Backbone interact. energy: -0.248 local terms energy: -67.493852 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -322.703897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.703897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.703897 (E_RNA) where: Base-Base interactions energy: -215.476 where: short stacking energy: -100.259 Base-Backbone interact. energy: -0.540 local terms energy: -106.687487 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -311.048326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.048326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.048326 (E_RNA) where: Base-Base interactions energy: -206.638 where: short stacking energy: -103.077 Base-Backbone interact. energy: -0.425 local terms energy: -103.985505 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -293.316607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.316607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.316607 (E_RNA) where: Base-Base interactions energy: -185.620 where: short stacking energy: -86.066 Base-Backbone interact. energy: -0.018 local terms energy: -107.679082 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -26.072 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -272.536442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.536442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.536442 (E_RNA) where: Base-Base interactions energy: -174.090 where: short stacking energy: -79.676 Base-Backbone interact. energy: -0.090 local terms energy: -98.356331 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -21.399 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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -246.722735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.722735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.722735 (E_RNA) where: Base-Base interactions energy: -160.998 where: short stacking energy: -69.618 Base-Backbone interact. energy: -0.317 local terms energy: -85.407867 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -251.932780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.932780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.932780 (E_RNA) where: Base-Base interactions energy: -168.578 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.545 local terms energy: -82.809439 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -222.847143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.847143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.847143 (E_RNA) where: Base-Base interactions energy: -141.512 where: short stacking energy: -68.935 Base-Backbone interact. energy: -0.076 local terms energy: -81.259033 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -14.501 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -132.699428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.699428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.699428 (E_RNA) where: Base-Base interactions energy: -59.637 where: short stacking energy: -36.705 Base-Backbone interact. energy: -0.154 local terms energy: -72.908532 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -7.491 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: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -122.766160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.766160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.766160 (E_RNA) where: Base-Base interactions energy: -60.467 where: short stacking energy: -37.160 Base-Backbone interact. energy: -0.112 local terms energy: -62.187606 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -5.577 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: 249 Temperature: 1.350000 Total energy: -98.645938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.645938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.645938 (E_RNA) where: Base-Base interactions energy: -37.055 where: short stacking energy: -35.831 Base-Backbone interact. energy: -0.433 local terms energy: -61.157429 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: 2.707 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: 250 Temperature: 0.900000 Total energy: -299.484547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.484547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.484547 (E_RNA) where: Base-Base interactions energy: -197.749 where: short stacking energy: -85.691 Base-Backbone interact. energy: -0.252 local terms energy: -101.483400 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -19.778 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: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -332.826539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.826539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.826539 (E_RNA) where: Base-Base interactions energy: -221.700 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.096 local terms energy: -111.030263 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -288.897370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.897370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.897370 (E_RNA) where: Base-Base interactions energy: -185.668 where: short stacking energy: -95.990 Base-Backbone interact. energy: -0.005 local terms energy: -103.224478 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.155 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -274.679064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.679064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.679064 (E_RNA) where: Base-Base interactions energy: -172.405 where: short stacking energy: -89.618 Base-Backbone interact. energy: -1.319 local terms energy: -100.955016 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -262.217464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.217464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.217464 (E_RNA) where: Base-Base interactions energy: -168.216 where: short stacking energy: -84.300 Base-Backbone interact. energy: 1.396 local terms energy: -95.397673 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -25.721 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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -244.823348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.823348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.823348 (E_RNA) where: Base-Base interactions energy: -150.076 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.197 local terms energy: -94.550967 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -18.002 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: 250 Temperature: 1.200000 Total energy: -228.427808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.427808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.427808 (E_RNA) where: Base-Base interactions energy: -151.041 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.317 local terms energy: -77.069538 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -6.064 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: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -113.995724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.995724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.995724 (E_RNA) where: Base-Base interactions energy: -53.776 where: short stacking energy: -43.984 Base-Backbone interact. energy: -0.248 local terms energy: -59.971096 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -116.977480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.977480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.977480 (E_RNA) where: Base-Base interactions energy: -45.014 where: short stacking energy: -30.562 Base-Backbone interact. energy: -1.179 local terms energy: -70.784609 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -0.857 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: 250 Temperature: 1.350000 Total energy: -123.585658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.585658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.585658 (E_RNA) where: Base-Base interactions energy: -51.065 where: short stacking energy: -51.065 Base-Backbone interact. energy: -0.168 local terms energy: -72.352573 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -308.228888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.228888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.228888 (E_RNA) where: Base-Base interactions energy: -207.149 where: short stacking energy: -102.712 Base-Backbone interact. energy: -0.649 local terms energy: -100.431280 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -27.760 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: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -327.600393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.600393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.600393 (E_RNA) where: Base-Base interactions energy: -213.904 where: short stacking energy: -94.723 Base-Backbone interact. energy: -1.098 local terms energy: -112.598274 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -30.819 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -298.039377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.039377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.039377 (E_RNA) where: Base-Base interactions energy: -191.433 where: short stacking energy: -96.384 Base-Backbone interact. energy: -1.537 local terms energy: -105.070104 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -272.194815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.194815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.194815 (E_RNA) where: Base-Base interactions energy: -175.568 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.559 local terms energy: -96.068177 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -240.910191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.910191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.910191 (E_RNA) where: Base-Base interactions energy: -150.700 where: short stacking energy: -65.001 Base-Backbone interact. energy: -0.206 local terms energy: -90.004171 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -17.397 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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -232.860468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.860468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.860468 (E_RNA) where: Base-Base interactions energy: -157.747 where: short stacking energy: -64.702 Base-Backbone interact. energy: -0.955 local terms energy: -74.158509 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -10.104 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -10.771 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -226.492735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.492735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.492735 (E_RNA) where: Base-Base interactions energy: -139.818 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.320 local terms energy: -86.354784 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -11.975 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -123.655287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.655287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.655287 (E_RNA) where: Base-Base interactions energy: -56.524 where: short stacking energy: -49.422 Base-Backbone interact. energy: -0.192 local terms energy: -66.940001 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -6.742 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -117.531879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.531879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.531879 (E_RNA) where: Base-Base interactions energy: -43.624 where: short stacking energy: -42.597 Base-Backbone interact. energy: 0.718 local terms energy: -74.625888 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -107.134255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.134255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.134255 (E_RNA) where: Base-Base interactions energy: -46.835 where: short stacking energy: -37.932 Base-Backbone interact. energy: -0.394 local terms energy: -59.906056 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -0.599 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -344.088162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.088162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.088162 (E_RNA) where: Base-Base interactions energy: -233.454 where: short stacking energy: -94.531 Base-Backbone interact. energy: -0.017 local terms energy: -110.617347 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -29.227 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: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -298.639588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.639588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.639588 (E_RNA) where: Base-Base interactions energy: -196.983 where: short stacking energy: -101.345 Base-Backbone interact. energy: 0.966 local terms energy: -102.622881 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -304.479088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.479088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.479088 (E_RNA) where: Base-Base interactions energy: -198.303 where: short stacking energy: -99.757 Base-Backbone interact. energy: -0.008 local terms energy: -106.167921 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -278.435957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.435957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.435957 (E_RNA) where: Base-Base interactions energy: -187.654 where: short stacking energy: -83.591 Base-Backbone interact. energy: -0.035 local terms energy: -90.747048 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -242.871570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.871570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.871570 (E_RNA) where: Base-Base interactions energy: -161.629 where: short stacking energy: -73.587 Base-Backbone interact. energy: -0.185 local terms energy: -81.057203 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -230.583738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.583738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.583738 (E_RNA) where: Base-Base interactions energy: -139.041 where: short stacking energy: -64.325 Base-Backbone interact. energy: -0.102 local terms energy: -91.440684 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -13.885 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -226.696969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.696969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.696969 (E_RNA) where: Base-Base interactions energy: -139.086 where: short stacking energy: -65.929 Base-Backbone interact. energy: 1.442 local terms energy: -89.052300 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -114.039838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.039838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.039838 (E_RNA) where: Base-Base interactions energy: -43.742 where: short stacking energy: -43.742 Base-Backbone interact. energy: -0.511 local terms energy: -69.787188 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -2.451 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: 252 Temperature: 1.300000 Total energy: -107.243772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243772 (E_RNA) where: Base-Base interactions energy: -41.317 where: short stacking energy: -31.695 Base-Backbone interact. energy: 1.062 local terms energy: -66.989161 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -104.848959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.848959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.848959 (E_RNA) where: Base-Base interactions energy: -45.834 where: short stacking energy: -37.879 Base-Backbone interact. energy: -0.309 local terms energy: -58.705790 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: 3.372 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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -335.343334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.343334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.343334 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -88.218 Base-Backbone interact. energy: -0.084 local terms energy: -108.408785 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -27.881 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: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -311.448502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.448502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.448502 (E_RNA) where: Base-Base interactions energy: -200.557 where: short stacking energy: -102.689 Base-Backbone interact. energy: 0.369 local terms energy: -111.260257 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -293.885706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.885706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.885706 (E_RNA) where: Base-Base interactions energy: -196.922 where: short stacking energy: -96.557 Base-Backbone interact. energy: -0.028 local terms energy: -96.935960 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -14.149 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -305.606106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.606106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.606106 (E_RNA) where: Base-Base interactions energy: -199.774 where: short stacking energy: -95.941 Base-Backbone interact. energy: -0.080 local terms energy: -105.752715 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -263.172865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.172865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.172865 (E_RNA) where: Base-Base interactions energy: -167.797 where: short stacking energy: -74.278 Base-Backbone interact. energy: 0.978 local terms energy: -96.353262 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -15.981 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: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -236.055315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.055315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.055315 (E_RNA) where: Base-Base interactions energy: -146.805 where: short stacking energy: -71.023 Base-Backbone interact. energy: -1.143 local terms energy: -88.107299 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -231.594722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.594722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.594722 (E_RNA) where: Base-Base interactions energy: -134.906 where: short stacking energy: -67.054 Base-Backbone interact. energy: 0.433 local terms energy: -97.121637 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -15.098 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -118.747643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.747643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.747643 (E_RNA) where: Base-Base interactions energy: -48.000 where: short stacking energy: -25.714 Base-Backbone interact. energy: -0.016 local terms energy: -70.731405 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: 1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -104.699716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.699716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.699716 (E_RNA) where: Base-Base interactions energy: -43.419 where: short stacking energy: -35.694 Base-Backbone interact. energy: -0.176 local terms energy: -61.104188 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: 3.459 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -102.152582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.152582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.152582 (E_RNA) where: Base-Base interactions energy: -28.184 where: short stacking energy: -16.018 Base-Backbone interact. energy: -0.244 local terms energy: -73.725230 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -2.609 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: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -338.283499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.283499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.283499 (E_RNA) where: Base-Base interactions energy: -230.667 where: short stacking energy: -96.209 Base-Backbone interact. energy: 0.937 local terms energy: -108.554005 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -312.334359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.334359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.334359 (E_RNA) where: Base-Base interactions energy: -205.869 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.002 local terms energy: -106.462955 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -31.327 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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -296.414108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.414108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.414108 (E_RNA) where: Base-Base interactions energy: -203.060 where: short stacking energy: -92.418 Base-Backbone interact. energy: 0.094 local terms energy: -93.448617 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -10.234 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -315.020676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.020676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.020676 (E_RNA) where: Base-Base interactions energy: -208.166 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.702 local terms energy: -106.152512 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -28.174 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -257.105737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.105737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.105737 (E_RNA) where: Base-Base interactions energy: -168.850 where: short stacking energy: -75.722 Base-Backbone interact. energy: -0.277 local terms energy: -87.978257 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -6.835 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: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -242.890284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.890284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.890284 (E_RNA) where: Base-Base interactions energy: -159.049 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.056 local terms energy: -83.786010 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -17.989 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -233.191098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.191098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.191098 (E_RNA) where: Base-Base interactions energy: -146.062 where: short stacking energy: -77.802 Base-Backbone interact. energy: 0.441 local terms energy: -87.569858 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -20.974 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -119.086664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.086664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.086664 (E_RNA) where: Base-Base interactions energy: -49.793 where: short stacking energy: -44.028 Base-Backbone interact. energy: -0.280 local terms energy: -69.013167 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -10.542 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: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -102.313612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.313612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.313612 (E_RNA) where: Base-Base interactions energy: -27.018 where: short stacking energy: -26.963 Base-Backbone interact. energy: -1.477 local terms energy: -73.818689 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -15.694 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -99.482795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.482795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.482795 (E_RNA) where: Base-Base interactions energy: -34.011 where: short stacking energy: -21.661 Base-Backbone interact. energy: -0.855 local terms energy: -64.616507 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -11.034 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: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -329.022647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.022647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.022647 (E_RNA) where: Base-Base interactions energy: -225.504 where: short stacking energy: -94.838 Base-Backbone interact. energy: -1.209 local terms energy: -102.309613 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -25.744 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: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -303.467331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.467331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.467331 (E_RNA) where: Base-Base interactions energy: -204.943 where: short stacking energy: -93.047 Base-Backbone interact. energy: -0.363 local terms energy: -98.160865 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -13.386 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: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -303.840891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.840891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.840891 (E_RNA) where: Base-Base interactions energy: -194.271 where: short stacking energy: -96.891 Base-Backbone interact. energy: -0.229 local terms energy: -109.340690 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -33.528 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -294.092091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.092091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.092091 (E_RNA) where: Base-Base interactions energy: -194.264 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.600 local terms energy: -99.228628 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -32.282 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -251.437284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.437284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.437284 (E_RNA) where: Base-Base interactions energy: -154.803 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.402 local terms energy: -96.231907 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -19.888 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: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -244.247722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.247722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.247722 (E_RNA) where: Base-Base interactions energy: -168.211 where: short stacking energy: -70.405 Base-Backbone interact. energy: 0.213 local terms energy: -76.248960 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -14.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -234.348826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.348826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.348826 (E_RNA) where: Base-Base interactions energy: -154.598 where: short stacking energy: -75.453 Base-Backbone interact. energy: 0.719 local terms energy: -80.469599 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -14.152 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -132.410368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.410368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.410368 (E_RNA) where: Base-Base interactions energy: -61.574 where: short stacking energy: -43.306 Base-Backbone interact. energy: 1.191 local terms energy: -72.027709 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -108.989144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.989144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.989144 (E_RNA) where: Base-Base interactions energy: -38.161 where: short stacking energy: -37.723 Base-Backbone interact. energy: -0.254 local terms energy: -70.574542 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -102.421523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.421523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.421523 (E_RNA) where: Base-Base interactions energy: -53.776 where: short stacking energy: -31.425 Base-Backbone interact. energy: -1.136 local terms energy: -47.508987 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: 9.289 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: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -341.802587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.802587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.802587 (E_RNA) where: Base-Base interactions energy: -227.730 where: short stacking energy: -106.130 Base-Backbone interact. energy: -0.048 local terms energy: -114.025013 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -35.202 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -300.621857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.621857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.621857 (E_RNA) where: Base-Base interactions energy: -203.458 where: short stacking energy: -92.436 Base-Backbone interact. energy: -0.011 local terms energy: -97.152926 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -26.382 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -284.874214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.874214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.874214 (E_RNA) where: Base-Base interactions energy: -184.184 where: short stacking energy: -85.818 Base-Backbone interact. energy: -0.421 local terms energy: -100.268820 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -12.945 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: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -289.939247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.939247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.939247 (E_RNA) where: Base-Base interactions energy: -185.617 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.555 local terms energy: -103.767448 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -28.205 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -242.506976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.506976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.506976 (E_RNA) where: Base-Base interactions energy: -154.614 where: short stacking energy: -72.311 Base-Backbone interact. energy: -0.223 local terms energy: -87.669659 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -233.353485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.353485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.353485 (E_RNA) where: Base-Base interactions energy: -149.666 where: short stacking energy: -72.077 Base-Backbone interact. energy: 2.024 local terms energy: -85.711311 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -14.225 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -238.349630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.349630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.349630 (E_RNA) where: Base-Base interactions energy: -150.125 where: short stacking energy: -73.022 Base-Backbone interact. energy: -0.144 local terms energy: -88.080257 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -17.631 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: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -124.910282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.910282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.910282 (E_RNA) where: Base-Base interactions energy: -56.724 where: short stacking energy: -49.573 Base-Backbone interact. energy: -0.141 local terms energy: -68.045047 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -119.475155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.475155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.475155 (E_RNA) where: Base-Base interactions energy: -52.131 where: short stacking energy: -32.418 Base-Backbone interact. energy: -1.171 local terms energy: -66.172937 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -13.070 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: 256 Temperature: 1.350000 Total energy: -103.527480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.527480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.527480 (E_RNA) where: Base-Base interactions energy: -53.555 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.155 local terms energy: -49.818179 where: bonds (distance) C4'-P energy: -6.792 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -3.104 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -327.020158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.020158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.020158 (E_RNA) where: Base-Base interactions energy: -224.974 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.939 local terms energy: -101.107120 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -301.963259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.963259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.963259 (E_RNA) where: Base-Base interactions energy: -193.190 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.653 local terms energy: -108.120519 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -23.213 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: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -306.277159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.277159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.277159 (E_RNA) where: Base-Base interactions energy: -210.371 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.482 local terms energy: -95.423844 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -289.601877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.601877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.601877 (E_RNA) where: Base-Base interactions energy: -189.395 where: short stacking energy: -87.785 Base-Backbone interact. energy: -0.002 local terms energy: -100.204852 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -27.666 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: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -247.230461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.230461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.230461 (E_RNA) where: Base-Base interactions energy: -153.712 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.145 local terms energy: -93.373954 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -224.679491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.679491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.679491 (E_RNA) where: Base-Base interactions energy: -144.727 where: short stacking energy: -66.321 Base-Backbone interact. energy: -0.411 local terms energy: -79.541719 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -10.927 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: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -225.849031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.849031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.849031 (E_RNA) where: Base-Base interactions energy: -144.850 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.036 local terms energy: -80.962576 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -17.888 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: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -125.950337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.950337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.950337 (E_RNA) where: Base-Base interactions energy: -50.350 where: short stacking energy: -40.258 Base-Backbone interact. energy: -0.404 local terms energy: -75.196330 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -97.506723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.506723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.506723 (E_RNA) where: Base-Base interactions energy: -38.574 where: short stacking energy: -38.874 Base-Backbone interact. energy: -0.389 local terms energy: -58.543553 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: 5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -113.936453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.936453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.936453 (E_RNA) where: Base-Base interactions energy: -42.860 where: short stacking energy: -41.871 Base-Backbone interact. energy: -1.155 local terms energy: -69.921689 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -13.435 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: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -328.553201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.553201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.553201 (E_RNA) where: Base-Base interactions energy: -220.089 where: short stacking energy: -93.234 Base-Backbone interact. energy: -2.716 local terms energy: -105.748085 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -27.101 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -298.093502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.093502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.093502 (E_RNA) where: Base-Base interactions energy: -190.888 where: short stacking energy: -95.048 Base-Backbone interact. energy: 0.611 local terms energy: -107.815674 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -26.965 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -298.649321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.649321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.649321 (E_RNA) where: Base-Base interactions energy: -199.459 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.164 local terms energy: -99.026768 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -26.804 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: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -279.874055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.874055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.874055 (E_RNA) where: Base-Base interactions energy: -178.771 where: short stacking energy: -90.767 Base-Backbone interact. energy: -1.319 local terms energy: -99.784253 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -246.667220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.667220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.667220 (E_RNA) where: Base-Base interactions energy: -160.615 where: short stacking energy: -78.284 Base-Backbone interact. energy: -0.037 local terms energy: -86.015226 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -222.031077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.031077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.031077 (E_RNA) where: Base-Base interactions energy: -150.913 where: short stacking energy: -65.726 Base-Backbone interact. energy: -0.182 local terms energy: -70.935461 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -236.964129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.964129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.964129 (E_RNA) where: Base-Base interactions energy: -154.663 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.489 local terms energy: -81.812225 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -122.338454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.338454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.338454 (E_RNA) where: Base-Base interactions energy: -48.360 where: short stacking energy: -48.360 Base-Backbone interact. energy: 0.170 local terms energy: -74.147743 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -6.506 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: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -113.229161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.229161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.229161 (E_RNA) where: Base-Base interactions energy: -44.292 where: short stacking energy: -44.292 Base-Backbone interact. energy: -0.122 local terms energy: -68.814491 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -105.073837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.073837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.073837 (E_RNA) where: Base-Base interactions energy: -42.969 where: short stacking energy: -37.475 Base-Backbone interact. energy: -0.477 local terms energy: -61.628379 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -326.950711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.950711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.950711 (E_RNA) where: Base-Base interactions energy: -228.436 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.157 local terms energy: -98.358116 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -287.314060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.314060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.314060 (E_RNA) where: Base-Base interactions energy: -190.997 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.457 local terms energy: -95.859776 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -293.453240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.453240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.453240 (E_RNA) where: Base-Base interactions energy: -194.171 where: short stacking energy: -86.212 Base-Backbone interact. energy: -0.536 local terms energy: -98.746613 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -17.399 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -273.706515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.706515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.706515 (E_RNA) where: Base-Base interactions energy: -179.424 where: short stacking energy: -83.734 Base-Backbone interact. energy: -0.098 local terms energy: -94.184134 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -249.749135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.749135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.749135 (E_RNA) where: Base-Base interactions energy: -158.315 where: short stacking energy: -72.617 Base-Backbone interact. energy: -0.131 local terms energy: -91.304017 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -19.014 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -244.318246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.318246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.318246 (E_RNA) where: Base-Base interactions energy: -151.766 where: short stacking energy: -76.767 Base-Backbone interact. energy: -0.815 local terms energy: -91.736862 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -13.744 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -214.980565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.980565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.980565 (E_RNA) where: Base-Base interactions energy: -136.820 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.449 local terms energy: -77.711922 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -132.034452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.034452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.034452 (E_RNA) where: Base-Base interactions energy: -59.563 where: short stacking energy: -37.634 Base-Backbone interact. energy: -0.123 local terms energy: -72.348339 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -14.223 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -118.626260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.626260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.626260 (E_RNA) where: Base-Base interactions energy: -54.803 where: short stacking energy: -34.794 Base-Backbone interact. energy: 0.236 local terms energy: -64.058625 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -102.375356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.375356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.375356 (E_RNA) where: Base-Base interactions energy: -36.499 where: short stacking energy: -32.670 Base-Backbone interact. energy: -0.880 local terms energy: -64.996436 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -6.717 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: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -323.892071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.892071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.892071 (E_RNA) where: Base-Base interactions energy: -230.279 where: short stacking energy: -93.428 Base-Backbone interact. energy: -0.389 local terms energy: -93.223630 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -21.556 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: 260 Temperature: 0.950000 Total energy: -285.794985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.794985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.794985 (E_RNA) where: Base-Base interactions energy: -192.312 where: short stacking energy: -89.896 Base-Backbone interact. energy: -1.202 local terms energy: -92.281412 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -300.840821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.840821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.840821 (E_RNA) where: Base-Base interactions energy: -207.299 where: short stacking energy: -102.249 Base-Backbone interact. energy: -0.402 local terms energy: -93.140042 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -296.857580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.857580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.857580 (E_RNA) where: Base-Base interactions energy: -186.411 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.748 local terms energy: -109.698361 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -29.299 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -246.302979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.302979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.302979 (E_RNA) where: Base-Base interactions energy: -151.094 where: short stacking energy: -77.712 Base-Backbone interact. energy: -1.125 local terms energy: -94.084352 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -243.489722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.489722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.489722 (E_RNA) where: Base-Base interactions energy: -150.471 where: short stacking energy: -71.777 Base-Backbone interact. energy: 0.804 local terms energy: -93.822105 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -17.584 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -214.719695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.719695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.719695 (E_RNA) where: Base-Base interactions energy: -139.520 where: short stacking energy: -65.430 Base-Backbone interact. energy: -0.289 local terms energy: -74.910845 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -120.224217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.224217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.224217 (E_RNA) where: Base-Base interactions energy: -43.319 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.456 local terms energy: -76.448813 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -15.197 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -118.398428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.398428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.398428 (E_RNA) where: Base-Base interactions energy: -46.658 where: short stacking energy: -39.623 Base-Backbone interact. energy: -0.349 local terms energy: -71.391415 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -94.134904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.134904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.134904 (E_RNA) where: Base-Base interactions energy: -26.682 where: short stacking energy: -26.074 Base-Backbone interact. energy: -0.769 local terms energy: -66.683698 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: 2.039 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: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -329.734721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.734721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.734721 (E_RNA) where: Base-Base interactions energy: -218.861 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.119 local terms energy: -110.755001 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -29.196 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -305.997154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.997154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.997154 (E_RNA) where: Base-Base interactions energy: -198.744 where: short stacking energy: -104.316 Base-Backbone interact. energy: -0.417 local terms energy: -106.835239 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -31.941 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -291.280685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.280685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.280685 (E_RNA) where: Base-Base interactions energy: -191.662 where: short stacking energy: -76.413 Base-Backbone interact. energy: -0.745 local terms energy: -98.874251 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -282.389733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.389733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.389733 (E_RNA) where: Base-Base interactions energy: -185.556 where: short stacking energy: -82.282 Base-Backbone interact. energy: -0.619 local terms energy: -96.214605 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -24.492 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: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -248.190840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.190840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.190840 (E_RNA) where: Base-Base interactions energy: -156.723 where: short stacking energy: -82.978 Base-Backbone interact. energy: -0.848 local terms energy: -90.620137 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -22.383 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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -255.379509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.379509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.379509 (E_RNA) where: Base-Base interactions energy: -159.220 where: short stacking energy: -82.957 Base-Backbone interact. energy: -1.063 local terms energy: -95.096219 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -24.663 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -227.436673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.436673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.436673 (E_RNA) where: Base-Base interactions energy: -145.813 where: short stacking energy: -63.135 Base-Backbone interact. energy: -0.122 local terms energy: -81.501877 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -13.978 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -117.775478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.775478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.775478 (E_RNA) where: Base-Base interactions energy: -52.133 where: short stacking energy: -28.154 Base-Backbone interact. energy: -1.066 local terms energy: -64.575888 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -4.240 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: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -116.944081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.944081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.944081 (E_RNA) where: Base-Base interactions energy: -44.018 where: short stacking energy: -39.399 Base-Backbone interact. energy: 0.981 local terms energy: -73.907873 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -8.015 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -115.623324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.623324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.623324 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -42.062 Base-Backbone interact. energy: -0.912 local terms energy: -65.488741 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -3.394 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: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -341.451187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.451187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.451187 (E_RNA) where: Base-Base interactions energy: -239.998 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.039 local terms energy: -101.414637 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -27.518 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: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -298.614462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.614462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.614462 (E_RNA) where: Base-Base interactions energy: -197.375 where: short stacking energy: -91.620 Base-Backbone interact. energy: 0.280 local terms energy: -101.519922 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -16.671 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -295.072832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.072832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.072832 (E_RNA) where: Base-Base interactions energy: -200.400 where: short stacking energy: -91.332 Base-Backbone interact. energy: -1.603 local terms energy: -93.069626 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -21.788 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -284.672564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.672564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.672564 (E_RNA) where: Base-Base interactions energy: -186.068 where: short stacking energy: -84.696 Base-Backbone interact. energy: 0.463 local terms energy: -99.067939 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -27.787 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -246.228900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.228900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.228900 (E_RNA) where: Base-Base interactions energy: -153.363 where: short stacking energy: -73.956 Base-Backbone interact. energy: -1.144 local terms energy: -91.722187 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -13.264 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -239.639432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.639432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.639432 (E_RNA) where: Base-Base interactions energy: -149.184 where: short stacking energy: -55.713 Base-Backbone interact. energy: 0.553 local terms energy: -91.008658 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -15.258 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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -233.740494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.740494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.740494 (E_RNA) where: Base-Base interactions energy: -139.557 where: short stacking energy: -74.724 Base-Backbone interact. energy: -0.064 local terms energy: -94.119251 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -110.851854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.851854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.851854 (E_RNA) where: Base-Base interactions energy: -53.382 where: short stacking energy: -32.538 Base-Backbone interact. energy: -0.590 local terms energy: -56.880292 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: 9.089 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -99.440960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.440960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.440960 (E_RNA) where: Base-Base interactions energy: -32.313 where: short stacking energy: -31.421 Base-Backbone interact. energy: 0.830 local terms energy: -67.958056 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -13.349 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -96.717331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.717331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.717331 (E_RNA) where: Base-Base interactions energy: -33.168 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.105 local terms energy: -63.444329 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: 0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -329.592062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.592062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592062 (E_RNA) where: Base-Base interactions energy: -219.416 where: short stacking energy: -101.831 Base-Backbone interact. energy: 0.577 local terms energy: -110.752802 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -33.183 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: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -304.886950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.886950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.886950 (E_RNA) where: Base-Base interactions energy: -205.640 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.614 local terms energy: -98.632951 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -283.890497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.890497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.890497 (E_RNA) where: Base-Base interactions energy: -188.927 where: short stacking energy: -77.447 Base-Backbone interact. energy: -0.442 local terms energy: -94.521153 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -21.763 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -265.677131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.677131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.677131 (E_RNA) where: Base-Base interactions energy: -177.135 where: short stacking energy: -78.655 Base-Backbone interact. energy: -0.732 local terms energy: -87.809831 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -18.839 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: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -249.329615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.329615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.329615 (E_RNA) where: Base-Base interactions energy: -167.153 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.925 local terms energy: -81.252273 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -14.086 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: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -239.798588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.798588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.798588 (E_RNA) where: Base-Base interactions energy: -151.280 where: short stacking energy: -83.711 Base-Backbone interact. energy: -0.459 local terms energy: -88.059801 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -238.341047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.341047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.341047 (E_RNA) where: Base-Base interactions energy: -153.545 where: short stacking energy: -68.609 Base-Backbone interact. energy: -1.295 local terms energy: -83.500567 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -116.925283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.925283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.925283 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -41.658 Base-Backbone interact. energy: 0.010 local terms energy: -63.499436 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -113.204219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.204219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.204219 (E_RNA) where: Base-Base interactions energy: -48.677 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.101 local terms energy: -64.426263 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -3.378 tors. eta vs tors. theta energy: -5.718 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: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -120.128138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.128138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.128138 (E_RNA) where: Base-Base interactions energy: -59.231 where: short stacking energy: -56.621 Base-Backbone interact. energy: -0.254 local terms energy: -60.642674 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -11.149 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: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -332.164811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.164811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.164811 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -101.247 Base-Backbone interact. energy: -0.553 local terms energy: -105.434844 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -30.693 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: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -306.161180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.161180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.161180 (E_RNA) where: Base-Base interactions energy: -200.182 where: short stacking energy: -97.058 Base-Backbone interact. energy: -0.248 local terms energy: -105.731507 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -25.475 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -281.789536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.789536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.789536 (E_RNA) where: Base-Base interactions energy: -190.395 where: short stacking energy: -89.590 Base-Backbone interact. energy: -0.182 local terms energy: -91.212809 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -9.025 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -289.128200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.128200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.128200 (E_RNA) where: Base-Base interactions energy: -191.036 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.659 local terms energy: -97.432888 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -25.000 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -255.628635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.628635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.628635 (E_RNA) where: Base-Base interactions energy: -154.124 where: short stacking energy: -82.240 Base-Backbone interact. energy: -0.166 local terms energy: -101.338873 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -20.909 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: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -246.359588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.359588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.359588 (E_RNA) where: Base-Base interactions energy: -157.681 where: short stacking energy: -62.230 Base-Backbone interact. energy: 4.144 local terms energy: -92.822037 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -239.700528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.700528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.700528 (E_RNA) where: Base-Base interactions energy: -148.933 where: short stacking energy: -76.506 Base-Backbone interact. energy: -0.092 local terms energy: -90.674846 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -21.720 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -116.657503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.657503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.657503 (E_RNA) where: Base-Base interactions energy: -51.688 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.111 local terms energy: -64.857972 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -8.378 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -105.728355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.728355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.728355 (E_RNA) where: Base-Base interactions energy: -35.165 where: short stacking energy: -29.252 Base-Backbone interact. energy: 1.321 local terms energy: -71.885122 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -104.382293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.382293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.382293 (E_RNA) where: Base-Base interactions energy: -37.774 where: short stacking energy: -35.981 Base-Backbone interact. energy: 0.763 local terms energy: -67.372011 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -329.819518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.819518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.819518 (E_RNA) where: Base-Base interactions energy: -225.790 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.443 local terms energy: -103.587179 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -28.602 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -297.617655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.617655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.617655 (E_RNA) where: Base-Base interactions energy: -191.011 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.124 local terms energy: -106.482779 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -297.056319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.056319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.056319 (E_RNA) where: Base-Base interactions energy: -200.364 where: short stacking energy: -89.082 Base-Backbone interact. energy: -0.029 local terms energy: -96.663285 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -14.060 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: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -272.930315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.930315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.930315 (E_RNA) where: Base-Base interactions energy: -179.552 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.651 local terms energy: -92.726630 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -21.075 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: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -254.155697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.155697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.155697 (E_RNA) where: Base-Base interactions energy: -168.135 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.004 local terms energy: -86.016831 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -27.798 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -229.614030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.614030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.614030 (E_RNA) where: Base-Base interactions energy: -145.016 where: short stacking energy: -61.219 Base-Backbone interact. energy: -1.396 local terms energy: -83.202246 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -10.681 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -226.862579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.862579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.862579 (E_RNA) where: Base-Base interactions energy: -141.415 where: short stacking energy: -63.887 Base-Backbone interact. energy: -0.817 local terms energy: -84.630719 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -10.239 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -124.380933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.380933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.380933 (E_RNA) where: Base-Base interactions energy: -44.255 where: short stacking energy: -43.861 Base-Backbone interact. energy: -0.004 local terms energy: -80.121692 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -15.485 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: 265 Temperature: 1.300000 Total energy: -112.849348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.849348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.849348 (E_RNA) where: Base-Base interactions energy: -39.677 where: short stacking energy: -23.938 Base-Backbone interact. energy: -1.089 local terms energy: -72.084083 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -3.179 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: 265 Temperature: 1.350000 Total energy: -110.243527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.243527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.243527 (E_RNA) where: Base-Base interactions energy: -49.465 where: short stacking energy: -48.524 Base-Backbone interact. energy: 0.200 local terms energy: -60.978461 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -324.503556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.503556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.503556 (E_RNA) where: Base-Base interactions energy: -217.580 where: short stacking energy: -97.809 Base-Backbone interact. energy: -0.006 local terms energy: -106.917171 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -27.352 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: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -299.933649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.933649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.933649 (E_RNA) where: Base-Base interactions energy: -203.727 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.018 local terms energy: -96.188657 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -305.276864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.276864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.276864 (E_RNA) where: Base-Base interactions energy: -194.154 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.009 local terms energy: -111.114123 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -300.871080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.871080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.871080 (E_RNA) where: Base-Base interactions energy: -203.594 where: short stacking energy: -96.994 Base-Backbone interact. energy: -0.594 local terms energy: -96.682744 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -23.360 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -251.351819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.351819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.351819 (E_RNA) where: Base-Base interactions energy: -156.628 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.180 local terms energy: -94.543175 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -263.733396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.733396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.733396 (E_RNA) where: Base-Base interactions energy: -159.802 where: short stacking energy: -84.974 Base-Backbone interact. energy: 0.210 local terms energy: -104.141176 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -24.872 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: 266 Temperature: 1.200000 Total energy: -232.209767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.209767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.209767 (E_RNA) where: Base-Base interactions energy: -142.139 where: short stacking energy: -62.566 Base-Backbone interact. energy: -0.649 local terms energy: -89.421391 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -15.807 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: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -113.500830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.500830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.500830 (E_RNA) where: Base-Base interactions energy: -47.294 where: short stacking energy: -42.452 Base-Backbone interact. energy: 0.574 local terms energy: -66.780737 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -5.373 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -147.136472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.136472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.136472 (E_RNA) where: Base-Base interactions energy: -78.965 where: short stacking energy: -33.152 Base-Backbone interact. energy: -1.055 local terms energy: -67.116669 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -13.470 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -96.438515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.438515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.438515 (E_RNA) where: Base-Base interactions energy: -46.485 where: short stacking energy: -26.128 Base-Backbone interact. energy: -1.318 local terms energy: -48.635317 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: 2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -322.574415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.574415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.574415 (E_RNA) where: Base-Base interactions energy: -212.819 where: short stacking energy: -98.525 Base-Backbone interact. energy: -0.111 local terms energy: -109.644092 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -297.091361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.091361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.091361 (E_RNA) where: Base-Base interactions energy: -192.657 where: short stacking energy: -89.548 Base-Backbone interact. energy: 1.230 local terms energy: -105.664214 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -289.939616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.939616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.939616 (E_RNA) where: Base-Base interactions energy: -195.039 where: short stacking energy: -84.127 Base-Backbone interact. energy: -0.079 local terms energy: -94.822449 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -271.080922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.080922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.080922 (E_RNA) where: Base-Base interactions energy: -176.282 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.053 local terms energy: -94.746466 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -276.770110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.770110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.770110 (E_RNA) where: Base-Base interactions energy: -188.890 where: short stacking energy: -91.721 Base-Backbone interact. energy: 1.720 local terms energy: -89.600350 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -22.558 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -241.880068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.880068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.880068 (E_RNA) where: Base-Base interactions energy: -155.079 where: short stacking energy: -71.506 Base-Backbone interact. energy: -0.393 local terms energy: -86.407571 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -18.881 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -216.865998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.865998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.865998 (E_RNA) where: Base-Base interactions energy: -144.364 where: short stacking energy: -53.401 Base-Backbone interact. energy: -0.255 local terms energy: -72.246873 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -12.238 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: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -162.464988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.464988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.464988 (E_RNA) where: Base-Base interactions energy: -91.746 where: short stacking energy: -50.490 Base-Backbone interact. energy: -0.290 local terms energy: -70.429471 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -7.623 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: 267 Temperature: 1.300000 Total energy: -119.032050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.032050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.032050 (E_RNA) where: Base-Base interactions energy: -47.939 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.200 local terms energy: -70.893106 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -107.085455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.085455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.085455 (E_RNA) where: Base-Base interactions energy: -40.426 where: short stacking energy: -22.658 Base-Backbone interact. energy: -0.459 local terms energy: -66.200345 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -13.155 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: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -344.072946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.072946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.072946 (E_RNA) where: Base-Base interactions energy: -231.951 where: short stacking energy: -101.015 Base-Backbone interact. energy: -0.015 local terms energy: -112.106896 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -30.670 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -307.617867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.617867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.617867 (E_RNA) where: Base-Base interactions energy: -195.109 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.314 local terms energy: -112.194639 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -299.110849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.110849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.110849 (E_RNA) where: Base-Base interactions energy: -193.797 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.043 local terms energy: -105.271587 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -22.043 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -258.306848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.306848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.306848 (E_RNA) where: Base-Base interactions energy: -164.768 where: short stacking energy: -81.777 Base-Backbone interact. energy: -0.650 local terms energy: -92.888921 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -287.567283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.567283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.567283 (E_RNA) where: Base-Base interactions energy: -196.248 where: short stacking energy: -92.202 Base-Backbone interact. energy: -0.051 local terms energy: -91.268694 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -26.535 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -235.595110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.595110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.595110 (E_RNA) where: Base-Base interactions energy: -152.165 where: short stacking energy: -74.733 Base-Backbone interact. energy: -1.161 local terms energy: -82.269260 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -11.275 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -233.362359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.362359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.362359 (E_RNA) where: Base-Base interactions energy: -154.669 where: short stacking energy: -75.307 Base-Backbone interact. energy: 0.714 local terms energy: -79.407244 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -15.987 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -180.586513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.586513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.586513 (E_RNA) where: Base-Base interactions energy: -95.551 where: short stacking energy: -44.373 Base-Backbone interact. energy: -1.030 local terms energy: -84.005605 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -10.052 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -123.156418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.156418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.156418 (E_RNA) where: Base-Base interactions energy: -44.477 where: short stacking energy: -44.405 Base-Backbone interact. energy: -0.305 local terms energy: -78.374892 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -8.964 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -111.634141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.634141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.634141 (E_RNA) where: Base-Base interactions energy: -41.373 where: short stacking energy: -41.373 Base-Backbone interact. energy: -0.134 local terms energy: -70.127335 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -336.812372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.812372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.812372 (E_RNA) where: Base-Base interactions energy: -227.477 where: short stacking energy: -103.910 Base-Backbone interact. energy: -0.008 local terms energy: -109.327988 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -31.793 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -305.392440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.392440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.392440 (E_RNA) where: Base-Base interactions energy: -204.552 where: short stacking energy: -88.154 Base-Backbone interact. energy: 1.087 local terms energy: -101.927969 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -301.483513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.483513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.483513 (E_RNA) where: Base-Base interactions energy: -198.068 where: short stacking energy: -95.302 Base-Backbone interact. energy: 0.665 local terms energy: -104.080128 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -31.586 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: 269 Temperature: 1.050000 Total energy: -294.832623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.832623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.832623 (E_RNA) where: Base-Base interactions energy: -198.724 where: short stacking energy: -95.281 Base-Backbone interact. energy: -0.047 local terms energy: -96.061575 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -250.430993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.430993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.430993 (E_RNA) where: Base-Base interactions energy: -155.123 where: short stacking energy: -84.554 Base-Backbone interact. energy: -0.752 local terms energy: -94.556279 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -24.556 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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -232.763459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.763459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.763459 (E_RNA) where: Base-Base interactions energy: -149.408 where: short stacking energy: -72.105 Base-Backbone interact. energy: -0.244 local terms energy: -83.111572 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -18.537 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -244.662179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.662179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.662179 (E_RNA) where: Base-Base interactions energy: -156.371 where: short stacking energy: -68.057 Base-Backbone interact. energy: 0.239 local terms energy: -88.529363 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -18.928 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: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -183.561972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.561972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.561972 (E_RNA) where: Base-Base interactions energy: -100.415 where: short stacking energy: -46.455 Base-Backbone interact. energy: -0.110 local terms energy: -83.037011 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -11.518 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -112.105818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.105818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.105818 (E_RNA) where: Base-Base interactions energy: -37.180 where: short stacking energy: -33.252 Base-Backbone interact. energy: -0.748 local terms energy: -74.178206 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -7.350 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -105.843624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.843624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.843624 (E_RNA) where: Base-Base interactions energy: -48.332 where: short stacking energy: -46.399 Base-Backbone interact. energy: -0.482 local terms energy: -57.028888 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -333.630808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.630808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.630808 (E_RNA) where: Base-Base interactions energy: -223.983 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.607 local terms energy: -109.040439 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -32.510 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: 270 Temperature: 0.950000 Total energy: -292.488826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.488826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.488826 (E_RNA) where: Base-Base interactions energy: -187.446 where: short stacking energy: -92.400 Base-Backbone interact. energy: -0.092 local terms energy: -104.950597 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -30.186 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -287.054932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.054932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.054932 (E_RNA) where: Base-Base interactions energy: -196.278 where: short stacking energy: -90.268 Base-Backbone interact. energy: 0.106 local terms energy: -90.882573 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -13.908 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: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -290.569934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.569934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.569934 (E_RNA) where: Base-Base interactions energy: -190.986 where: short stacking energy: -84.679 Base-Backbone interact. energy: -0.940 local terms energy: -98.644372 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -27.075 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -247.035643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.035643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.035643 (E_RNA) where: Base-Base interactions energy: -166.140 where: short stacking energy: -80.857 Base-Backbone interact. energy: 3.301 local terms energy: -84.196829 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -228.818921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.818921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.818921 (E_RNA) where: Base-Base interactions energy: -146.469 where: short stacking energy: -63.816 Base-Backbone interact. energy: -0.860 local terms energy: -81.490280 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -18.167 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: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -226.865969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.865969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.865969 (E_RNA) where: Base-Base interactions energy: -144.849 where: short stacking energy: -69.102 Base-Backbone interact. energy: -0.060 local terms energy: -81.957541 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -13.669 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -164.548223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.548223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.548223 (E_RNA) where: Base-Base interactions energy: -86.488 where: short stacking energy: -40.618 Base-Backbone interact. energy: -0.218 local terms energy: -77.841730 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -14.301 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -110.235501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.235501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.235501 (E_RNA) where: Base-Base interactions energy: -54.910 where: short stacking energy: -36.544 Base-Backbone interact. energy: -0.007 local terms energy: -55.318032 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -4.228 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: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -107.078461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.078461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.078461 (E_RNA) where: Base-Base interactions energy: -55.447 where: short stacking energy: -31.075 Base-Backbone interact. energy: 0.386 local terms energy: -52.017957 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -339.141409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.141409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.141409 (E_RNA) where: Base-Base interactions energy: -222.127 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.011 local terms energy: -117.003779 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -32.428 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -313.837050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.837050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.837050 (E_RNA) where: Base-Base interactions energy: -209.574 where: short stacking energy: -101.047 Base-Backbone interact. energy: -0.011 local terms energy: -104.251959 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -27.017 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -295.817980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.817980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.817980 (E_RNA) where: Base-Base interactions energy: -199.602 where: short stacking energy: -94.813 Base-Backbone interact. energy: 0.343 local terms energy: -96.558983 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -25.313 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: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -296.847107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.847107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.847107 (E_RNA) where: Base-Base interactions energy: -197.144 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.010 local terms energy: -99.692214 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -239.742134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.742134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.742134 (E_RNA) where: Base-Base interactions energy: -156.409 where: short stacking energy: -73.446 Base-Backbone interact. energy: -0.692 local terms energy: -82.640708 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -13.972 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -224.833393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.833393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.833393 (E_RNA) where: Base-Base interactions energy: -143.489 where: short stacking energy: -57.503 Base-Backbone interact. energy: -0.789 local terms energy: -80.556022 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -14.326 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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -237.277354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.277354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.277354 (E_RNA) where: Base-Base interactions energy: -148.910 where: short stacking energy: -74.556 Base-Backbone interact. energy: -0.080 local terms energy: -88.287238 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -185.335396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.335396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.335396 (E_RNA) where: Base-Base interactions energy: -106.870 where: short stacking energy: -66.159 Base-Backbone interact. energy: -0.092 local terms energy: -78.373271 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -15.244 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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -109.326485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.326485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.326485 (E_RNA) where: Base-Base interactions energy: -46.991 where: short stacking energy: -39.759 Base-Backbone interact. energy: -0.126 local terms energy: -62.210079 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -8.283 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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -111.211868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.211868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.211868 (E_RNA) where: Base-Base interactions energy: -57.549 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.401 local terms energy: -53.261901 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -317.136498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.136498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.136498 (E_RNA) where: Base-Base interactions energy: -204.158 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.876 local terms energy: -112.102856 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -30.112 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -327.036076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.036076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.036076 (E_RNA) where: Base-Base interactions energy: -224.019 where: short stacking energy: -102.849 Base-Backbone interact. energy: -0.696 local terms energy: -102.320711 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -30.222 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: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -290.464340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.464340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.464340 (E_RNA) where: Base-Base interactions energy: -195.580 where: short stacking energy: -100.386 Base-Backbone interact. energy: -0.682 local terms energy: -94.203024 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -26.143 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: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -293.255943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.255943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.255943 (E_RNA) where: Base-Base interactions energy: -202.801 where: short stacking energy: -83.051 Base-Backbone interact. energy: -0.705 local terms energy: -89.749832 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -24.811 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -248.727426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.727426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.727426 (E_RNA) where: Base-Base interactions energy: -157.943 where: short stacking energy: -84.997 Base-Backbone interact. energy: -0.330 local terms energy: -90.454810 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -26.819 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -250.060640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.060640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.060640 (E_RNA) where: Base-Base interactions energy: -161.248 where: short stacking energy: -68.719 Base-Backbone interact. energy: -0.283 local terms energy: -88.529279 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -13.562 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: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -235.857932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.857932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.857932 (E_RNA) where: Base-Base interactions energy: -150.908 where: short stacking energy: -74.041 Base-Backbone interact. energy: -0.012 local terms energy: -84.937355 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -13.610 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: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -166.785212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.785212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.785212 (E_RNA) where: Base-Base interactions energy: -103.308 where: short stacking energy: -62.229 Base-Backbone interact. energy: -0.159 local terms energy: -63.318381 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -9.629 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: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -107.144352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.144352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144352 (E_RNA) where: Base-Base interactions energy: -50.042 where: short stacking energy: -27.653 Base-Backbone interact. energy: -2.431 local terms energy: -54.671754 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -3.488 tors. eta vs tors. theta energy: -4.552 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: 272 Temperature: 1.350000 Total energy: -103.795929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.795929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.795929 (E_RNA) where: Base-Base interactions energy: -42.833 where: short stacking energy: -35.563 Base-Backbone interact. energy: 0.174 local terms energy: -61.137170 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: 1.700 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: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -324.786133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.786133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.786133 (E_RNA) where: Base-Base interactions energy: -212.943 where: short stacking energy: -96.441 Base-Backbone interact. energy: 0.430 local terms energy: -112.272981 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -27.158 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: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -326.854677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.854677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.854677 (E_RNA) where: Base-Base interactions energy: -216.470 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.005 local terms energy: -110.378972 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -292.075401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.075401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.075401 (E_RNA) where: Base-Base interactions energy: -192.954 where: short stacking energy: -93.324 Base-Backbone interact. energy: -0.232 local terms energy: -98.889181 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -26.896 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -288.728559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.728559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.728559 (E_RNA) where: Base-Base interactions energy: -190.442 where: short stacking energy: -85.172 Base-Backbone interact. energy: 0.439 local terms energy: -98.725050 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -17.186 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: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -256.984343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.984343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.984343 (E_RNA) where: Base-Base interactions energy: -166.462 where: short stacking energy: -80.392 Base-Backbone interact. energy: -1.273 local terms energy: -89.249985 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -20.188 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: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -245.631719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.631719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.631719 (E_RNA) where: Base-Base interactions energy: -157.645 where: short stacking energy: -81.167 Base-Backbone interact. energy: -0.064 local terms energy: -87.922889 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -20.333 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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -268.649926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.649926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.649926 (E_RNA) where: Base-Base interactions energy: -173.185 where: short stacking energy: -88.023 Base-Backbone interact. energy: -0.443 local terms energy: -95.021191 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -15.545 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -168.469331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.469331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.469331 (E_RNA) where: Base-Base interactions energy: -99.601 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.328 local terms energy: -68.539837 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -10.085 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: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -104.748094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.748094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.748094 (E_RNA) where: Base-Base interactions energy: -47.909 where: short stacking energy: -47.853 Base-Backbone interact. energy: 1.006 local terms energy: -57.845153 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -3.231 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: 273 Temperature: 1.350000 Total energy: -108.720334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720334 (E_RNA) where: Base-Base interactions energy: -32.417 where: short stacking energy: -29.644 Base-Backbone interact. energy: -0.303 local terms energy: -76.000238 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -10.550 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -325.979970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.979970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.979970 (E_RNA) where: Base-Base interactions energy: -214.696 where: short stacking energy: -103.069 Base-Backbone interact. energy: -0.157 local terms energy: -111.126381 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -320.903872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.903872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.903872 (E_RNA) where: Base-Base interactions energy: -211.414 where: short stacking energy: -95.559 Base-Backbone interact. energy: -0.024 local terms energy: -109.466240 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -28.961 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -288.144164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.144164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.144164 (E_RNA) where: Base-Base interactions energy: -193.418 where: short stacking energy: -86.544 Base-Backbone interact. energy: -0.231 local terms energy: -94.495323 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -15.546 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: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -293.729525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.729525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.729525 (E_RNA) where: Base-Base interactions energy: -186.046 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.322 local terms energy: -107.361555 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -256.932047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.932047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.932047 (E_RNA) where: Base-Base interactions energy: -171.352 where: short stacking energy: -85.442 Base-Backbone interact. energy: -0.217 local terms energy: -85.362797 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -232.492812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.492812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.492812 (E_RNA) where: Base-Base interactions energy: -145.612 where: short stacking energy: -78.763 Base-Backbone interact. energy: -0.090 local terms energy: -86.790707 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -19.130 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -238.894059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.894059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.894059 (E_RNA) where: Base-Base interactions energy: -160.743 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.137 local terms energy: -78.014584 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -13.175 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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -202.709203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.709203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.709203 (E_RNA) where: Base-Base interactions energy: -124.341 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.185 local terms energy: -78.183178 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -18.421 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -116.581210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.581210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.581210 (E_RNA) where: Base-Base interactions energy: -42.766 where: short stacking energy: -42.766 Base-Backbone interact. energy: 1.708 local terms energy: -75.523099 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -105.454066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.454066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.454066 (E_RNA) where: Base-Base interactions energy: -49.653 where: short stacking energy: -23.373 Base-Backbone interact. energy: -0.888 local terms energy: -54.912960 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: 0.556 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -329.030370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.030370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.030370 (E_RNA) where: Base-Base interactions energy: -229.330 where: short stacking energy: -102.446 Base-Backbone interact. energy: -0.606 local terms energy: -99.094952 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -28.017 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -318.917121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.917121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.917121 (E_RNA) where: Base-Base interactions energy: -212.118 where: short stacking energy: -99.444 Base-Backbone interact. energy: -0.766 local terms energy: -106.032993 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -291.172717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.172717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.172717 (E_RNA) where: Base-Base interactions energy: -184.669 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.401 local terms energy: -106.102659 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -27.782 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -282.913216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.913216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.913216 (E_RNA) where: Base-Base interactions energy: -184.894 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.039 local terms energy: -97.980282 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -28.413 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -260.481079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.481079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.481079 (E_RNA) where: Base-Base interactions energy: -168.657 where: short stacking energy: -78.767 Base-Backbone interact. energy: -0.154 local terms energy: -91.669965 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -233.757923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.757923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.757923 (E_RNA) where: Base-Base interactions energy: -152.173 where: short stacking energy: -65.635 Base-Backbone interact. energy: 0.127 local terms energy: -81.711931 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -227.177364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.177364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.177364 (E_RNA) where: Base-Base interactions energy: -132.548 where: short stacking energy: -67.748 Base-Backbone interact. energy: -0.188 local terms energy: -94.441247 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -169.842677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.842677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.842677 (E_RNA) where: Base-Base interactions energy: -94.287 where: short stacking energy: -44.961 Base-Backbone interact. energy: -0.195 local terms energy: -75.360656 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -10.775 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: 275 Temperature: 1.300000 Total energy: -115.042862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.042862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.042862 (E_RNA) where: Base-Base interactions energy: -46.393 where: short stacking energy: -45.386 Base-Backbone interact. energy: -0.163 local terms energy: -68.487297 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -101.870096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.870096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.870096 (E_RNA) where: Base-Base interactions energy: -37.957 where: short stacking energy: -35.204 Base-Backbone interact. energy: -0.636 local terms energy: -63.277303 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -6.424 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -336.407661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.407661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.407661 (E_RNA) where: Base-Base interactions energy: -218.851 where: short stacking energy: -101.860 Base-Backbone interact. energy: -0.853 local terms energy: -116.703705 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -306.094677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.094677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.094677 (E_RNA) where: Base-Base interactions energy: -199.070 where: short stacking energy: -100.429 Base-Backbone interact. energy: -0.244 local terms energy: -106.780482 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -26.541 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: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -297.515870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.515870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515870 (E_RNA) where: Base-Base interactions energy: -194.747 where: short stacking energy: -81.203 Base-Backbone interact. energy: -0.029 local terms energy: -102.739068 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -27.428 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -261.385631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.385631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.385631 (E_RNA) where: Base-Base interactions energy: -169.715 where: short stacking energy: -79.341 Base-Backbone interact. energy: 0.003 local terms energy: -91.673308 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -16.354 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: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -258.698537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.698537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.698537 (E_RNA) where: Base-Base interactions energy: -165.865 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.084 local terms energy: -92.749752 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -22.434 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -250.120229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.120229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.120229 (E_RNA) where: Base-Base interactions energy: -162.556 where: short stacking energy: -79.350 Base-Backbone interact. energy: -2.174 local terms energy: -85.389867 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -12.750 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -199.306471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.306471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.306471 (E_RNA) where: Base-Base interactions energy: -120.073 where: short stacking energy: -62.156 Base-Backbone interact. energy: -0.021 local terms energy: -79.213058 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -10.980 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -200.921215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.921215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.921215 (E_RNA) where: Base-Base interactions energy: -122.406 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.288 local terms energy: -78.227965 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -123.831123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.831123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.831123 (E_RNA) where: Base-Base interactions energy: -48.958 where: short stacking energy: -45.120 Base-Backbone interact. energy: -0.208 local terms energy: -74.665263 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -98.767561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.767561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.767561 (E_RNA) where: Base-Base interactions energy: -36.375 where: short stacking energy: -32.512 Base-Backbone interact. energy: 1.126 local terms energy: -63.518678 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -332.011528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.011528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.011528 (E_RNA) where: Base-Base interactions energy: -223.124 where: short stacking energy: -108.278 Base-Backbone interact. energy: -1.045 local terms energy: -107.842524 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -30.134 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -302.975771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.975771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.975771 (E_RNA) where: Base-Base interactions energy: -191.537 where: short stacking energy: -87.328 Base-Backbone interact. energy: -1.283 local terms energy: -110.155286 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -15.537 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: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -299.286714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.286714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.286714 (E_RNA) where: Base-Base interactions energy: -194.198 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.773 local terms energy: -104.316404 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -246.164279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.164279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.164279 (E_RNA) where: Base-Base interactions energy: -163.863 where: short stacking energy: -72.646 Base-Backbone interact. energy: 0.484 local terms energy: -82.785759 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -10.024 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -263.361636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.361636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.361636 (E_RNA) where: Base-Base interactions energy: -166.328 where: short stacking energy: -78.584 Base-Backbone interact. energy: -0.418 local terms energy: -96.615480 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -20.359 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: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -240.896372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.896372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.896372 (E_RNA) where: Base-Base interactions energy: -143.791 where: short stacking energy: -74.595 Base-Backbone interact. energy: -0.183 local terms energy: -96.922912 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -241.324788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.324788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.324788 (E_RNA) where: Base-Base interactions energy: -146.850 where: short stacking energy: -74.564 Base-Backbone interact. energy: -0.169 local terms energy: -94.305762 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -23.082 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -204.410939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.410939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.410939 (E_RNA) where: Base-Base interactions energy: -124.861 where: short stacking energy: -52.866 Base-Backbone interact. energy: -0.789 local terms energy: -78.760374 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -11.334 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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -117.026858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.026858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.026858 (E_RNA) where: Base-Base interactions energy: -46.774 where: short stacking energy: -46.774 Base-Backbone interact. energy: -0.482 local terms energy: -69.771058 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -3.981 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: 277 Temperature: 1.350000 Total energy: -117.930728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.930728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.930728 (E_RNA) where: Base-Base interactions energy: -47.571 where: short stacking energy: -44.372 Base-Backbone interact. energy: -0.190 local terms energy: -70.169721 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -311.003593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.003593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.003593 (E_RNA) where: Base-Base interactions energy: -201.428 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.322 local terms energy: -109.253895 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -323.977621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.977621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.977621 (E_RNA) where: Base-Base interactions energy: -218.086 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.098 local terms energy: -105.793640 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -30.748 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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -292.752260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.752260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.752260 (E_RNA) where: Base-Base interactions energy: -191.458 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.871 local terms energy: -100.423939 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -18.187 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -266.840747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.840747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.840747 (E_RNA) where: Base-Base interactions energy: -170.806 where: short stacking energy: -75.105 Base-Backbone interact. energy: -0.177 local terms energy: -95.857884 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -13.193 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: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -242.397702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.397702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.397702 (E_RNA) where: Base-Base interactions energy: -150.501 where: short stacking energy: -81.071 Base-Backbone interact. energy: -0.251 local terms energy: -91.645613 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -18.946 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: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -261.835059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.835059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.835059 (E_RNA) where: Base-Base interactions energy: -174.111 where: short stacking energy: -76.924 Base-Backbone interact. energy: -0.076 local terms energy: -87.647680 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -15.354 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -232.404707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.404707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.404707 (E_RNA) where: Base-Base interactions energy: -145.667 where: short stacking energy: -70.123 Base-Backbone interact. energy: -0.017 local terms energy: -86.720661 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -15.282 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: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -227.204798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.204798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.204798 (E_RNA) where: Base-Base interactions energy: -141.463 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.156 local terms energy: -85.585281 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -112.405337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.405337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.405337 (E_RNA) where: Base-Base interactions energy: -46.449 where: short stacking energy: -35.330 Base-Backbone interact. energy: 0.621 local terms energy: -66.576910 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -2.793 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -111.572077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.572077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.572077 (E_RNA) where: Base-Base interactions energy: -41.387 where: short stacking energy: -38.389 Base-Backbone interact. energy: -1.282 local terms energy: -68.903393 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -8.391 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: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -312.336691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.336691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.336691 (E_RNA) where: Base-Base interactions energy: -202.544 where: short stacking energy: -100.580 Base-Backbone interact. energy: -0.263 local terms energy: -109.529833 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -304.941112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.941112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.941112 (E_RNA) where: Base-Base interactions energy: -193.209 where: short stacking energy: -98.399 Base-Backbone interact. energy: -0.611 local terms energy: -111.120910 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -29.094 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -321.138561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.138561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.138561 (E_RNA) where: Base-Base interactions energy: -209.857 where: short stacking energy: -104.243 Base-Backbone interact. energy: -0.473 local terms energy: -110.808408 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -30.199 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: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -244.791837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.791837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.791837 (E_RNA) where: Base-Base interactions energy: -155.017 where: short stacking energy: -61.637 Base-Backbone interact. energy: -0.735 local terms energy: -89.039404 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -13.374 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -235.566292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.566292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.566292 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.525 local terms energy: -80.825170 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -14.520 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -240.030783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.030783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.030783 (E_RNA) where: Base-Base interactions energy: -148.885 where: short stacking energy: -66.520 Base-Backbone interact. energy: -0.705 local terms energy: -90.441663 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -18.175 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -233.420731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.420731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.420731 (E_RNA) where: Base-Base interactions energy: -144.478 where: short stacking energy: -68.860 Base-Backbone interact. energy: 1.166 local terms energy: -90.108982 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -15.532 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: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -235.621834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.621834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.621834 (E_RNA) where: Base-Base interactions energy: -150.203 where: short stacking energy: -77.909 Base-Backbone interact. energy: -1.390 local terms energy: -84.028309 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -125.672871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.672871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.672871 (E_RNA) where: Base-Base interactions energy: -49.849 where: short stacking energy: -46.443 Base-Backbone interact. energy: -0.233 local terms energy: -75.590758 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -11.927 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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -105.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.313310 (E_RNA) where: Base-Base interactions energy: -53.519 where: short stacking energy: -40.040 Base-Backbone interact. energy: -0.789 local terms energy: -51.005122 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -7.577 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: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -312.213806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.213806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.213806 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -101.802 Base-Backbone interact. energy: -0.206 local terms energy: -110.366644 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -28.671 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -305.156868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.156868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.156868 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -103.628 Base-Backbone interact. energy: -0.103 local terms energy: -104.449147 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -31.911 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -328.581588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.581588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.581588 (E_RNA) where: Base-Base interactions energy: -223.825 where: short stacking energy: -105.464 Base-Backbone interact. energy: -0.002 local terms energy: -104.753992 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -252.178907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.178907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.178907 (E_RNA) where: Base-Base interactions energy: -169.966 where: short stacking energy: -82.461 Base-Backbone interact. energy: -2.030 local terms energy: -80.182902 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -13.380 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -286.189232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.189232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.189232 (E_RNA) where: Base-Base interactions energy: -190.374 where: short stacking energy: -81.241 Base-Backbone interact. energy: -1.127 local terms energy: -94.688365 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -13.892 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -216.658421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.658421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.658421 (E_RNA) where: Base-Base interactions energy: -131.661 where: short stacking energy: -66.905 Base-Backbone interact. energy: -0.118 local terms energy: -84.878651 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -12.894 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -237.891820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.891820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.891820 (E_RNA) where: Base-Base interactions energy: -145.792 where: short stacking energy: -72.841 Base-Backbone interact. energy: -0.188 local terms energy: -91.911024 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -17.231 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -224.387309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.387309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.387309 (E_RNA) where: Base-Base interactions energy: -142.947 where: short stacking energy: -66.031 Base-Backbone interact. energy: -0.804 local terms energy: -80.636429 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -13.919 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -105.767785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.767785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.767785 (E_RNA) where: Base-Base interactions energy: -41.357 where: short stacking energy: -38.518 Base-Backbone interact. energy: -0.736 local terms energy: -63.675100 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -12.370 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: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -104.414834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.414834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.414834 (E_RNA) where: Base-Base interactions energy: -35.762 where: short stacking energy: -33.493 Base-Backbone interact. energy: 1.508 local terms energy: -70.160328 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -314.440489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.440489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.440489 (E_RNA) where: Base-Base interactions energy: -208.781 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.007 local terms energy: -105.652840 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -32.421 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: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -336.467824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.467824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.467824 (E_RNA) where: Base-Base interactions energy: -214.243 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.504 local terms energy: -121.720347 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -33.926 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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -292.918676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.918676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.918676 (E_RNA) where: Base-Base interactions energy: -196.549 where: short stacking energy: -96.616 Base-Backbone interact. energy: -0.007 local terms energy: -96.362172 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -267.641197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.641197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.641197 (E_RNA) where: Base-Base interactions energy: -180.306 where: short stacking energy: -73.661 Base-Backbone interact. energy: -0.080 local terms energy: -87.254600 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -244.317815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.317815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.317815 (E_RNA) where: Base-Base interactions energy: -172.473 where: short stacking energy: -65.705 Base-Backbone interact. energy: -0.115 local terms energy: -71.729965 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -5.037 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -236.116390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.116390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.116390 (E_RNA) where: Base-Base interactions energy: -153.279 where: short stacking energy: -72.031 Base-Backbone interact. energy: 0.044 local terms energy: -82.882061 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -13.465 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -202.983699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.983699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.983699 (E_RNA) where: Base-Base interactions energy: -124.151 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.804 local terms energy: -78.028342 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -13.803 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: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -237.473360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.473360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.473360 (E_RNA) where: Base-Base interactions energy: -151.570 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.364 local terms energy: -85.539052 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -19.436 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: 281 Temperature: 1.300000 Total energy: -113.488666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.488666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.488666 (E_RNA) where: Base-Base interactions energy: -52.423 where: short stacking energy: -34.939 Base-Backbone interact. energy: 0.253 local terms energy: -61.318787 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -2.096 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: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -103.743727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.743727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.743727 (E_RNA) where: Base-Base interactions energy: -42.178 where: short stacking energy: -39.897 Base-Backbone interact. energy: -0.313 local terms energy: -61.252762 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -332.022860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.022860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.022860 (E_RNA) where: Base-Base interactions energy: -221.426 where: short stacking energy: -96.949 Base-Backbone interact. energy: -0.813 local terms energy: -109.783856 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -309.854643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.854643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.854643 (E_RNA) where: Base-Base interactions energy: -206.695 where: short stacking energy: -97.619 Base-Backbone interact. energy: 0.174 local terms energy: -103.333251 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -29.423 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -301.293392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.293392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.293392 (E_RNA) where: Base-Base interactions energy: -195.652 where: short stacking energy: -86.634 Base-Backbone interact. energy: -0.088 local terms energy: -105.553410 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -27.738 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -277.496525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.496525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.496525 (E_RNA) where: Base-Base interactions energy: -174.540 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.324 local terms energy: -102.632994 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -19.021 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: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -266.494834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.494834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.494834 (E_RNA) where: Base-Base interactions energy: -178.788 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.738 local terms energy: -86.968516 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -16.555 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: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -248.021987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.021987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.021987 (E_RNA) where: Base-Base interactions energy: -148.106 where: short stacking energy: -68.702 Base-Backbone interact. energy: -0.783 local terms energy: -99.133686 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -12.898 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -234.859836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.859836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.859836 (E_RNA) where: Base-Base interactions energy: -154.170 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.574 local terms energy: -80.115899 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -17.997 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -186.959660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.959660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.959660 (E_RNA) where: Base-Base interactions energy: -114.664 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.445 local terms energy: -71.850720 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -16.797 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: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -109.554723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.554723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.554723 (E_RNA) where: Base-Base interactions energy: -39.269 where: short stacking energy: -39.269 Base-Backbone interact. energy: -0.326 local terms energy: -69.959022 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -12.417 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -115.769131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.769131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.769131 (E_RNA) where: Base-Base interactions energy: -50.977 where: short stacking energy: -47.141 Base-Backbone interact. energy: 0.677 local terms energy: -65.468417 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -8.085 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -333.221366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.221366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.221366 (E_RNA) where: Base-Base interactions energy: -217.775 where: short stacking energy: -97.407 Base-Backbone interact. energy: -1.817 local terms energy: -113.629310 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -300.496978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.496978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.496978 (E_RNA) where: Base-Base interactions energy: -194.469 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.265 local terms energy: -105.763355 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -297.885484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.885484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.885484 (E_RNA) where: Base-Base interactions energy: -191.069 where: short stacking energy: -91.729 Base-Backbone interact. energy: 0.338 local terms energy: -107.154502 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -268.703563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.703563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.703563 (E_RNA) where: Base-Base interactions energy: -171.244 where: short stacking energy: -89.886 Base-Backbone interact. energy: -0.048 local terms energy: -97.412334 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -18.760 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: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -236.877032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.877032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.877032 (E_RNA) where: Base-Base interactions energy: -157.885 where: short stacking energy: -68.196 Base-Backbone interact. energy: -0.522 local terms energy: -78.469674 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -228.648396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.648396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.648396 (E_RNA) where: Base-Base interactions energy: -149.165 where: short stacking energy: -61.605 Base-Backbone interact. energy: -0.118 local terms energy: -79.364626 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -245.572793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.572793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.572793 (E_RNA) where: Base-Base interactions energy: -163.584 where: short stacking energy: -82.518 Base-Backbone interact. energy: -0.198 local terms energy: -81.790655 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -122.181493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.181493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.181493 (E_RNA) where: Base-Base interactions energy: -50.464 where: short stacking energy: -46.985 Base-Backbone interact. energy: -0.186 local terms energy: -71.532275 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -171.155923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.155923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.155923 (E_RNA) where: Base-Base interactions energy: -101.310 where: short stacking energy: -50.568 Base-Backbone interact. energy: -0.225 local terms energy: -69.621356 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -7.780 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: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -110.104271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.104271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.104271 (E_RNA) where: Base-Base interactions energy: -38.273 where: short stacking energy: -36.190 Base-Backbone interact. energy: 1.509 local terms energy: -73.339800 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -327.409469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.409469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.409469 (E_RNA) where: Base-Base interactions energy: -210.026 where: short stacking energy: -112.193 Base-Backbone interact. energy: -0.258 local terms energy: -117.125251 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -33.154 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -308.642807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.642807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.642807 (E_RNA) where: Base-Base interactions energy: -189.831 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.098 local terms energy: -118.713519 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -32.584 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: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -294.891878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.891878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.891878 (E_RNA) where: Base-Base interactions energy: -196.541 where: short stacking energy: -85.481 Base-Backbone interact. energy: -0.489 local terms energy: -97.861673 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -16.360 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -291.289290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.289290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.289290 (E_RNA) where: Base-Base interactions energy: -201.356 where: short stacking energy: -89.674 Base-Backbone interact. energy: -0.914 local terms energy: -89.019610 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -8.387 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -248.338915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.338915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.338915 (E_RNA) where: Base-Base interactions energy: -161.285 where: short stacking energy: -82.834 Base-Backbone interact. energy: -0.175 local terms energy: -86.879046 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -19.021 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -237.559282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.559282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.559282 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -68.542 Base-Backbone interact. energy: -1.053 local terms energy: -85.088085 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -14.254 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -235.552617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.552617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.552617 (E_RNA) where: Base-Base interactions energy: -147.178 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.235 local terms energy: -88.139392 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -113.545326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.545326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.545326 (E_RNA) where: Base-Base interactions energy: -46.670 where: short stacking energy: -44.201 Base-Backbone interact. energy: 1.034 local terms energy: -67.909387 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -7.650 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: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -171.805621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.805621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.805621 (E_RNA) where: Base-Base interactions energy: -109.835 where: short stacking energy: -68.610 Base-Backbone interact. energy: 1.232 local terms energy: -63.202886 where: bonds (distance) C4'-P energy: -9.591 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -8.583 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -110.957768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.957768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.957768 (E_RNA) where: Base-Base interactions energy: -48.998 where: short stacking energy: -33.586 Base-Backbone interact. energy: 1.458 local terms energy: -63.418088 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -334.016353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.016353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.016353 (E_RNA) where: Base-Base interactions energy: -217.019 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.184 local terms energy: -116.813638 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -33.264 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -298.621955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.621955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.621955 (E_RNA) where: Base-Base interactions energy: -197.247 where: short stacking energy: -89.018 Base-Backbone interact. energy: -0.041 local terms energy: -101.334036 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -26.075 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -305.375852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.375852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.375852 (E_RNA) where: Base-Base interactions energy: -201.738 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.004 local terms energy: -103.633803 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -28.130 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -282.492097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.492097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.492097 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.076 local terms energy: -86.019347 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -21.334 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: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -251.128978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.128978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.128978 (E_RNA) where: Base-Base interactions energy: -156.647 where: short stacking energy: -70.949 Base-Backbone interact. energy: -0.242 local terms energy: -94.239847 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -16.544 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -230.954154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.954154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.954154 (E_RNA) where: Base-Base interactions energy: -151.760 where: short stacking energy: -63.169 Base-Backbone interact. energy: -0.140 local terms energy: -79.053914 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -7.936 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: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -232.939393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.939393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.939393 (E_RNA) where: Base-Base interactions energy: -145.996 where: short stacking energy: -72.206 Base-Backbone interact. energy: 0.532 local terms energy: -87.474848 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -10.509 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: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -170.583652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.583652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.583652 (E_RNA) where: Base-Base interactions energy: -97.626 where: short stacking energy: -56.172 Base-Backbone interact. energy: -0.572 local terms energy: -72.385491 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -0.905 tors. eta vs tors. theta energy: -13.116 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: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -107.796460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.796460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.796460 (E_RNA) where: Base-Base interactions energy: -38.454 where: short stacking energy: -32.556 Base-Backbone interact. energy: 1.700 local terms energy: -71.043323 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -5.017 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: 285 Temperature: 1.350000 Total energy: -106.066742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.066742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.066742 (E_RNA) where: Base-Base interactions energy: -54.275 where: short stacking energy: -33.522 Base-Backbone interact. energy: -0.359 local terms energy: -51.432574 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -331.969982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.969982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.969982 (E_RNA) where: Base-Base interactions energy: -226.704 where: short stacking energy: -106.163 Base-Backbone interact. energy: 0.519 local terms energy: -105.784599 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -31.178 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: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -311.324190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.324190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.324190 (E_RNA) where: Base-Base interactions energy: -207.514 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.961 local terms energy: -102.849856 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -28.770 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: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -303.206684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.206684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.206684 (E_RNA) where: Base-Base interactions energy: -193.659 where: short stacking energy: -93.236 Base-Backbone interact. energy: 0.045 local terms energy: -109.592886 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -29.957 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -272.421006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.421006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.421006 (E_RNA) where: Base-Base interactions energy: -184.458 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.093 local terms energy: -87.869904 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -20.821 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: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -251.065978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.065978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.065978 (E_RNA) where: Base-Base interactions energy: -165.466 where: short stacking energy: -76.459 Base-Backbone interact. energy: -0.070 local terms energy: -85.530627 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -20.090 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -231.899001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.899001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.899001 (E_RNA) where: Base-Base interactions energy: -154.467 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.284 local terms energy: -77.147683 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -2.747 tors. eta vs tors. theta energy: -16.765 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -236.185587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.185587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.185587 (E_RNA) where: Base-Base interactions energy: -158.137 where: short stacking energy: -80.230 Base-Backbone interact. energy: -1.337 local terms energy: -76.712434 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -17.289 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: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -162.149040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.149040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.149040 (E_RNA) where: Base-Base interactions energy: -93.381 where: short stacking energy: -50.991 Base-Backbone interact. energy: -0.397 local terms energy: -68.371305 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -11.390 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -109.983882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.983882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.983882 (E_RNA) where: Base-Base interactions energy: -39.109 where: short stacking energy: -39.109 Base-Backbone interact. energy: -0.143 local terms energy: -70.731749 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -118.508806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.508806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.508806 (E_RNA) where: Base-Base interactions energy: -43.874 where: short stacking energy: -44.774 Base-Backbone interact. energy: -0.110 local terms energy: -74.524757 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -331.522796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.522796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.522796 (E_RNA) where: Base-Base interactions energy: -223.081 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.251 local terms energy: -108.191403 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -30.905 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -303.015120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.015120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.015120 (E_RNA) where: Base-Base interactions energy: -193.148 where: short stacking energy: -89.375 Base-Backbone interact. energy: -0.397 local terms energy: -109.470379 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -26.438 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: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -308.038110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.038110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.038110 (E_RNA) where: Base-Base interactions energy: -204.943 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.297 local terms energy: -102.797870 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -28.090 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: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -283.662471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.662471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.662471 (E_RNA) where: Base-Base interactions energy: -185.205 where: short stacking energy: -86.172 Base-Backbone interact. energy: 0.706 local terms energy: -99.163406 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -237.614059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.614059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614059 (E_RNA) where: Base-Base interactions energy: -156.828 where: short stacking energy: -67.324 Base-Backbone interact. energy: -1.166 local terms energy: -79.619975 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -14.240 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: 287 Temperature: 1.150000 Total energy: -240.970745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.970745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.970745 (E_RNA) where: Base-Base interactions energy: -149.676 where: short stacking energy: -70.971 Base-Backbone interact. energy: 0.919 local terms energy: -92.213654 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -14.734 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: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -236.604818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.604818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.604818 (E_RNA) where: Base-Base interactions energy: -150.098 where: short stacking energy: -64.516 Base-Backbone interact. energy: -0.998 local terms energy: -85.509339 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -146.643268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.643268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.643268 (E_RNA) where: Base-Base interactions energy: -76.209 where: short stacking energy: -52.844 Base-Backbone interact. energy: -0.231 local terms energy: -70.203691 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -6.572 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -100.174295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.174295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.174295 (E_RNA) where: Base-Base interactions energy: -35.785 where: short stacking energy: -31.623 Base-Backbone interact. energy: 0.967 local terms energy: -65.356220 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -1.231 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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -104.796017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.796017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.796017 (E_RNA) where: Base-Base interactions energy: -27.433 where: short stacking energy: -27.000 Base-Backbone interact. energy: -0.139 local terms energy: -77.223946 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -3.741 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -336.228048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.228048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.228048 (E_RNA) where: Base-Base interactions energy: -227.518 where: short stacking energy: -93.831 Base-Backbone interact. energy: -0.167 local terms energy: -108.543399 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -31.099 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -302.023774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.023774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.023774 (E_RNA) where: Base-Base interactions energy: -204.157 where: short stacking energy: -92.524 Base-Backbone interact. energy: -0.113 local terms energy: -97.753454 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -293.697691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.697691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.697691 (E_RNA) where: Base-Base interactions energy: -200.557 where: short stacking energy: -94.028 Base-Backbone interact. energy: -0.085 local terms energy: -93.055767 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -14.905 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: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -295.681905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.681905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.681905 (E_RNA) where: Base-Base interactions energy: -187.620 where: short stacking energy: -97.231 Base-Backbone interact. energy: -0.385 local terms energy: -107.676264 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -31.653 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -253.005051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.005051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.005051 (E_RNA) where: Base-Base interactions energy: -156.995 where: short stacking energy: -80.067 Base-Backbone interact. energy: -0.199 local terms energy: -95.811305 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -21.728 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: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -243.727060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.727060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.727060 (E_RNA) where: Base-Base interactions energy: -158.921 where: short stacking energy: -79.086 Base-Backbone interact. energy: 1.327 local terms energy: -86.132806 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -7.120 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -234.886214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.886214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.886214 (E_RNA) where: Base-Base interactions energy: -141.041 where: short stacking energy: -60.595 Base-Backbone interact. energy: 0.673 local terms energy: -94.518639 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -18.185 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: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -133.464138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.464138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.464138 (E_RNA) where: Base-Base interactions energy: -68.927 where: short stacking energy: -43.023 Base-Backbone interact. energy: -0.221 local terms energy: -64.316707 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -1.671 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: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -113.182842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.182842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.182842 (E_RNA) where: Base-Base interactions energy: -44.460 where: short stacking energy: -32.353 Base-Backbone interact. energy: 0.421 local terms energy: -69.143041 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -3.692 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: 288 Temperature: 1.350000 Total energy: -102.288034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.288034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288034 (E_RNA) where: Base-Base interactions energy: -47.441 where: short stacking energy: -36.581 Base-Backbone interact. energy: -0.086 local terms energy: -54.760489 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -5.196 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: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -335.096407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.096407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.096407 (E_RNA) where: Base-Base interactions energy: -225.476 where: short stacking energy: -100.583 Base-Backbone interact. energy: -1.005 local terms energy: -108.614956 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -15.610 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: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -314.585271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.585271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.585271 (E_RNA) where: Base-Base interactions energy: -208.254 where: short stacking energy: -107.056 Base-Backbone interact. energy: -0.058 local terms energy: -106.274165 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -30.271 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: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -306.366400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.366400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.366400 (E_RNA) where: Base-Base interactions energy: -202.232 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.390 local terms energy: -103.743783 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -14.444 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: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -292.564698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.564698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.564698 (E_RNA) where: Base-Base interactions energy: -190.734 where: short stacking energy: -92.001 Base-Backbone interact. energy: -0.338 local terms energy: -101.492332 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -26.906 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: 289 Temperature: 1.100000 Total energy: -244.288540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.288540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.288540 (E_RNA) where: Base-Base interactions energy: -161.503 where: short stacking energy: -76.688 Base-Backbone interact. energy: -1.091 local terms energy: -81.694081 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -240.522448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.522448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.522448 (E_RNA) where: Base-Base interactions energy: -160.329 where: short stacking energy: -76.004 Base-Backbone interact. energy: -0.263 local terms energy: -79.930688 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -12.760 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: 289 Temperature: 1.200000 Total energy: -232.676227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.676227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.676227 (E_RNA) where: Base-Base interactions energy: -147.438 where: short stacking energy: -63.365 Base-Backbone interact. energy: -1.403 local terms energy: -83.834445 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -120.073592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.073592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.073592 (E_RNA) where: Base-Base interactions energy: -42.323 where: short stacking energy: -35.665 Base-Backbone interact. energy: -0.083 local terms energy: -77.667492 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -99.456335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.456335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.456335 (E_RNA) where: Base-Base interactions energy: -36.681 where: short stacking energy: -37.086 Base-Backbone interact. energy: -0.242 local terms energy: -62.533033 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -111.138014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.138014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.138014 (E_RNA) where: Base-Base interactions energy: -41.271 where: short stacking energy: -37.636 Base-Backbone interact. energy: -0.286 local terms energy: -69.581395 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -3.754 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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -342.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.287745 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.006 local terms energy: -107.418553 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -304.457969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.457969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.457969 (E_RNA) where: Base-Base interactions energy: -191.787 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.008 local terms energy: -112.662642 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -297.032885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.032885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.032885 (E_RNA) where: Base-Base interactions energy: -201.099 where: short stacking energy: -91.646 Base-Backbone interact. energy: 0.672 local terms energy: -96.606170 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -285.799505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.799505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.799505 (E_RNA) where: Base-Base interactions energy: -176.273 where: short stacking energy: -75.791 Base-Backbone interact. energy: -0.152 local terms energy: -109.374981 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -249.402774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.402774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.402774 (E_RNA) where: Base-Base interactions energy: -171.005 where: short stacking energy: -79.232 Base-Backbone interact. energy: -0.322 local terms energy: -78.075282 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -15.525 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -228.154088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.154088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.154088 (E_RNA) where: Base-Base interactions energy: -146.103 where: short stacking energy: -63.199 Base-Backbone interact. energy: -0.444 local terms energy: -81.607263 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -12.811 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: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -245.406618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.406618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.406618 (E_RNA) where: Base-Base interactions energy: -146.122 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.772 local terms energy: -98.513020 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -22.889 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: 290 Temperature: 1.250000 Total energy: -124.276203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.276203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.276203 (E_RNA) where: Base-Base interactions energy: -55.224 where: short stacking energy: -50.856 Base-Backbone interact. energy: -0.111 local terms energy: -68.941277 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -12.012 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -112.596723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.596723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.596723 (E_RNA) where: Base-Base interactions energy: -42.199 where: short stacking energy: -38.894 Base-Backbone interact. energy: -0.192 local terms energy: -70.206296 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -5.854 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -97.193709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.193709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.193709 (E_RNA) where: Base-Base interactions energy: -44.161 where: short stacking energy: -23.764 Base-Backbone interact. energy: -0.629 local terms energy: -52.403640 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -5.649 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -335.765008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.765008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.765008 (E_RNA) where: Base-Base interactions energy: -230.717 where: short stacking energy: -89.632 Base-Backbone interact. energy: -0.006 local terms energy: -105.042173 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -28.024 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -297.801409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.801409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.801409 (E_RNA) where: Base-Base interactions energy: -194.671 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.057 local terms energy: -103.073379 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -298.103707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.103707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.103707 (E_RNA) where: Base-Base interactions energy: -189.742 where: short stacking energy: -88.807 Base-Backbone interact. energy: -1.105 local terms energy: -107.257100 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -272.360884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.360884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.360884 (E_RNA) where: Base-Base interactions energy: -178.725 where: short stacking energy: -77.222 Base-Backbone interact. energy: -0.660 local terms energy: -92.975704 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -19.288 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -285.896143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.896143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.896143 (E_RNA) where: Base-Base interactions energy: -186.524 where: short stacking energy: -89.444 Base-Backbone interact. energy: -0.420 local terms energy: -98.952432 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -27.170 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: 291 Temperature: 1.150000 Total energy: -230.480877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.480877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.480877 (E_RNA) where: Base-Base interactions energy: -150.254 where: short stacking energy: -69.423 Base-Backbone interact. energy: -0.345 local terms energy: -79.882321 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -235.782147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.782147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.782147 (E_RNA) where: Base-Base interactions energy: -146.799 where: short stacking energy: -61.866 Base-Backbone interact. energy: 0.102 local terms energy: -89.085776 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -19.555 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -136.305996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.305996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.305996 (E_RNA) where: Base-Base interactions energy: -61.736 where: short stacking energy: -61.195 Base-Backbone interact. energy: -0.212 local terms energy: -74.357742 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -9.969 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -107.186876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.186876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.186876 (E_RNA) where: Base-Base interactions energy: -42.199 where: short stacking energy: -36.400 Base-Backbone interact. energy: -0.357 local terms energy: -64.630755 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -13.229 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: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -99.164967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.164967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.164967 (E_RNA) where: Base-Base interactions energy: -32.691 where: short stacking energy: -27.062 Base-Backbone interact. energy: 1.253 local terms energy: -67.727286 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -11.865 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: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -342.483848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.483848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.483848 (E_RNA) where: Base-Base interactions energy: -230.637 where: short stacking energy: -100.226 Base-Backbone interact. energy: -0.040 local terms energy: -111.806857 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -290.224565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.224565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.224565 (E_RNA) where: Base-Base interactions energy: -196.441 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.077 local terms energy: -93.706525 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -18.437 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: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -298.555321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.555321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.555321 (E_RNA) where: Base-Base interactions energy: -190.427 where: short stacking energy: -94.590 Base-Backbone interact. energy: 0.163 local terms energy: -108.292119 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -27.777 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: 292 Temperature: 1.050000 Total energy: -271.312867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.312867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.312867 (E_RNA) where: Base-Base interactions energy: -176.518 where: short stacking energy: -88.591 Base-Backbone interact. energy: 0.906 local terms energy: -95.700853 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -15.430 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: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -265.621846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.621846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.621846 (E_RNA) where: Base-Base interactions energy: -170.202 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.432 local terms energy: -94.988093 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -226.974847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.974847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.974847 (E_RNA) where: Base-Base interactions energy: -140.959 where: short stacking energy: -55.811 Base-Backbone interact. energy: -0.512 local terms energy: -85.503776 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -12.392 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: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -239.288512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.288512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.288512 (E_RNA) where: Base-Base interactions energy: -160.000 where: short stacking energy: -78.214 Base-Backbone interact. energy: -0.161 local terms energy: -79.126583 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -131.665132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.665132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.665132 (E_RNA) where: Base-Base interactions energy: -50.727 where: short stacking energy: -50.009 Base-Backbone interact. energy: -0.072 local terms energy: -80.865879 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -6.688 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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -99.592269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.592269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.592269 (E_RNA) where: Base-Base interactions energy: -34.578 where: short stacking energy: -31.171 Base-Backbone interact. energy: -0.372 local terms energy: -64.642119 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -100.701380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.701380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.701380 (E_RNA) where: Base-Base interactions energy: -43.651 where: short stacking energy: -23.988 Base-Backbone interact. energy: 0.010 local terms energy: -57.060429 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -1.774 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -338.531895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.531895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.531895 (E_RNA) where: Base-Base interactions energy: -227.450 where: short stacking energy: -103.554 Base-Backbone interact. energy: -0.312 local terms energy: -110.769340 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -309.418205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.418205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.418205 (E_RNA) where: Base-Base interactions energy: -206.635 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.178 local terms energy: -102.605773 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -24.773 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -303.411070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.411070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.411070 (E_RNA) where: Base-Base interactions energy: -203.545 where: short stacking energy: -99.433 Base-Backbone interact. energy: -0.029 local terms energy: -99.836116 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -27.961 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -302.278560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.278560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.278560 (E_RNA) where: Base-Base interactions energy: -195.124 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.896 local terms energy: -106.258153 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -29.950 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -261.783877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.783877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.783877 (E_RNA) where: Base-Base interactions energy: -162.406 where: short stacking energy: -79.925 Base-Backbone interact. energy: -0.115 local terms energy: -99.262628 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -250.264033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.264033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.264033 (E_RNA) where: Base-Base interactions energy: -149.165 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.057 local terms energy: -101.041992 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -239.532223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.532223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.532223 (E_RNA) where: Base-Base interactions energy: -156.543 where: short stacking energy: -69.137 Base-Backbone interact. energy: 3.332 local terms energy: -86.321487 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -120.476029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.476029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.476029 (E_RNA) where: Base-Base interactions energy: -53.235 where: short stacking energy: -51.705 Base-Backbone interact. energy: -0.145 local terms energy: -67.095982 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -14.620 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -104.720334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.720334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720334 (E_RNA) where: Base-Base interactions energy: -40.094 where: short stacking energy: -38.657 Base-Backbone interact. energy: -0.159 local terms energy: -64.467607 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -6.439 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -97.425475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.425475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.425475 (E_RNA) where: Base-Base interactions energy: -29.213 where: short stacking energy: -23.578 Base-Backbone interact. energy: -0.178 local terms energy: -68.034727 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: 0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -339.902587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.902587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.902587 (E_RNA) where: Base-Base interactions energy: -225.694 where: short stacking energy: -100.844 Base-Backbone interact. energy: -0.175 local terms energy: -114.032818 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -30.588 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -311.757817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.757817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.757817 (E_RNA) where: Base-Base interactions energy: -206.677 where: short stacking energy: -94.364 Base-Backbone interact. energy: -0.228 local terms energy: -104.853565 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -27.165 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: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -294.608317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.608317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.608317 (E_RNA) where: Base-Base interactions energy: -185.005 where: short stacking energy: -92.082 Base-Backbone interact. energy: -1.149 local terms energy: -108.453662 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -26.718 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -303.879622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.879622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.879622 (E_RNA) where: Base-Base interactions energy: -208.766 where: short stacking energy: -91.313 Base-Backbone interact. energy: -0.068 local terms energy: -95.045665 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -23.380 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: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -258.433223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.433223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.433223 (E_RNA) where: Base-Base interactions energy: -157.579 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.286 local terms energy: -100.569045 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -260.170801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.170801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.170801 (E_RNA) where: Base-Base interactions energy: -164.472 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.004 local terms energy: -95.695300 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -26.303 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -136.678210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.678210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.678210 (E_RNA) where: Base-Base interactions energy: -66.588 where: short stacking energy: -46.918 Base-Backbone interact. energy: 0.193 local terms energy: -70.283514 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -4.018 tors. eta vs tors. theta energy: -10.301 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: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -236.725583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.725583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.725583 (E_RNA) where: Base-Base interactions energy: -151.136 where: short stacking energy: -71.824 Base-Backbone interact. energy: -0.274 local terms energy: -85.315164 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -13.805 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -107.958866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.958866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.958866 (E_RNA) where: Base-Base interactions energy: -35.580 where: short stacking energy: -34.648 Base-Backbone interact. energy: -0.239 local terms energy: -72.139457 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -100.012352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.012352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.012352 (E_RNA) where: Base-Base interactions energy: -38.095 where: short stacking energy: -34.026 Base-Backbone interact. energy: -0.356 local terms energy: -61.561780 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: 2.068 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: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -340.066225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.066225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.066225 (E_RNA) where: Base-Base interactions energy: -226.631 where: short stacking energy: -100.235 Base-Backbone interact. energy: -1.620 local terms energy: -111.814987 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -29.215 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: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -307.243960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.243960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.243960 (E_RNA) where: Base-Base interactions energy: -202.405 where: short stacking energy: -97.412 Base-Backbone interact. energy: -0.589 local terms energy: -104.250252 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -307.197883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.197883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.197883 (E_RNA) where: Base-Base interactions energy: -208.060 where: short stacking energy: -100.692 Base-Backbone interact. energy: -0.707 local terms energy: -98.431327 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -27.478 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -283.126551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.126551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.126551 (E_RNA) where: Base-Base interactions energy: -186.748 where: short stacking energy: -92.141 Base-Backbone interact. energy: 0.904 local terms energy: -97.282885 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -24.425 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: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -255.154439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.154439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.154439 (E_RNA) where: Base-Base interactions energy: -161.340 where: short stacking energy: -82.408 Base-Backbone interact. energy: -0.009 local terms energy: -93.805181 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -247.743001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.743001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.743001 (E_RNA) where: Base-Base interactions energy: -149.094 where: short stacking energy: -77.893 Base-Backbone interact. energy: -1.369 local terms energy: -97.280032 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -127.680005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.680005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.680005 (E_RNA) where: Base-Base interactions energy: -57.692 where: short stacking energy: -47.065 Base-Backbone interact. energy: 2.298 local terms energy: -72.285652 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -9.825 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: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -226.627777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.627777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.627777 (E_RNA) where: Base-Base interactions energy: -140.727 where: short stacking energy: -73.479 Base-Backbone interact. energy: -0.044 local terms energy: -85.856566 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -17.406 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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -108.676545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.676545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.676545 (E_RNA) where: Base-Base interactions energy: -44.934 where: short stacking energy: -41.693 Base-Backbone interact. energy: -0.047 local terms energy: -63.696310 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -7.792 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -105.910537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.910537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.910537 (E_RNA) where: Base-Base interactions energy: -41.738 where: short stacking energy: -34.132 Base-Backbone interact. energy: 1.053 local terms energy: -65.225231 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -6.474 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: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -325.797504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.797504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.797504 (E_RNA) where: Base-Base interactions energy: -212.663 where: short stacking energy: -97.643 Base-Backbone interact. energy: -0.006 local terms energy: -113.128644 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -32.677 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -326.674319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.674319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.674319 (E_RNA) where: Base-Base interactions energy: -215.193 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.269 local terms energy: -111.212330 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -32.403 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -285.564390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.564390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.564390 (E_RNA) where: Base-Base interactions energy: -188.401 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.458 local terms energy: -96.705085 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -289.223745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.223745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.223745 (E_RNA) where: Base-Base interactions energy: -190.514 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.019 local terms energy: -98.690126 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -240.674231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.674231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.674231 (E_RNA) where: Base-Base interactions energy: -154.567 where: short stacking energy: -76.017 Base-Backbone interact. energy: 0.334 local terms energy: -86.441047 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -15.840 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: 296 Temperature: 1.150000 Total energy: -240.688905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.688905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.688905 (E_RNA) where: Base-Base interactions energy: -152.804 where: short stacking energy: -72.877 Base-Backbone interact. energy: -0.088 local terms energy: -87.796441 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -225.063935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.063935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.063935 (E_RNA) where: Base-Base interactions energy: -140.810 where: short stacking energy: -69.941 Base-Backbone interact. energy: 0.180 local terms energy: -84.433895 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -117.834163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.834163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.834163 (E_RNA) where: Base-Base interactions energy: -52.594 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.573 local terms energy: -64.668073 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -119.191888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.191888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.191888 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.314 local terms energy: -67.751666 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -6.410 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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -97.272817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.272817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.272817 (E_RNA) where: Base-Base interactions energy: -36.770 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.199 local terms energy: -60.303649 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: 3.837 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -328.989501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.989501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.989501 (E_RNA) where: Base-Base interactions energy: -219.723 where: short stacking energy: -113.687 Base-Backbone interact. energy: -0.018 local terms energy: -109.248581 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -30.408 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: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -333.546188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.546188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.546188 (E_RNA) where: Base-Base interactions energy: -228.808 where: short stacking energy: -106.540 Base-Backbone interact. energy: -0.008 local terms energy: -104.730182 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -30.564 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: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -297.020833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.020833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.020833 (E_RNA) where: Base-Base interactions energy: -196.757 where: short stacking energy: -93.274 Base-Backbone interact. energy: 1.282 local terms energy: -101.545764 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -17.500 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: 297 Temperature: 1.050000 Total energy: -287.314828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.314828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.314828 (E_RNA) where: Base-Base interactions energy: -202.111 where: short stacking energy: -88.363 Base-Backbone interact. energy: 0.960 local terms energy: -86.163928 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -6.392 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -254.694539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.694539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.694539 (E_RNA) where: Base-Base interactions energy: -165.928 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.240 local terms energy: -88.525851 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -21.004 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -236.405428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.405428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.405428 (E_RNA) where: Base-Base interactions energy: -145.681 where: short stacking energy: -76.660 Base-Backbone interact. energy: -1.241 local terms energy: -89.483999 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -21.039 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: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -232.609105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.609105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.609105 (E_RNA) where: Base-Base interactions energy: -141.599 where: short stacking energy: -61.242 Base-Backbone interact. energy: -0.320 local terms energy: -90.689869 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -15.512 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -112.795803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.795803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.795803 (E_RNA) where: Base-Base interactions energy: -38.246 where: short stacking energy: -35.301 Base-Backbone interact. energy: -0.559 local terms energy: -73.991399 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -8.017 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: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -127.398968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.398968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.398968 (E_RNA) where: Base-Base interactions energy: -58.114 where: short stacking energy: -48.299 Base-Backbone interact. energy: 1.003 local terms energy: -70.287737 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -4.072 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: 297 Temperature: 1.350000 Total energy: -99.931208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.931208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.931208 (E_RNA) where: Base-Base interactions energy: -28.329 where: short stacking energy: -23.665 Base-Backbone interact. energy: -1.100 local terms energy: -70.502002 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -12.885 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -332.197513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.197513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.197513 (E_RNA) where: Base-Base interactions energy: -226.702 where: short stacking energy: -94.405 Base-Backbone interact. energy: 0.686 local terms energy: -106.181513 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -313.377340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.377340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.377340 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.578 local terms energy: -103.866993 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -31.699 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -303.564979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.564979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.564979 (E_RNA) where: Base-Base interactions energy: -195.446 where: short stacking energy: -98.849 Base-Backbone interact. energy: -0.004 local terms energy: -108.114799 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -26.323 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: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -282.260168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.260168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.260168 (E_RNA) where: Base-Base interactions energy: -185.064 where: short stacking energy: -80.133 Base-Backbone interact. energy: 0.788 local terms energy: -97.983716 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -22.806 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -231.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.706621 (E_RNA) where: Base-Base interactions energy: -143.148 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.346 local terms energy: -88.212372 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -17.256 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -239.118485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.118485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.118485 (E_RNA) where: Base-Base interactions energy: -152.269 where: short stacking energy: -74.867 Base-Backbone interact. energy: -0.231 local terms energy: -86.617776 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -14.903 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: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -234.657781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.657781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.657781 (E_RNA) where: Base-Base interactions energy: -152.054 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.076 local terms energy: -82.527602 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -115.049834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.049834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.049834 (E_RNA) where: Base-Base interactions energy: -45.892 where: short stacking energy: -34.911 Base-Backbone interact. energy: -0.294 local terms energy: -68.863336 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -131.280255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.280255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.280255 (E_RNA) where: Base-Base interactions energy: -58.371 where: short stacking energy: -43.002 Base-Backbone interact. energy: -1.447 local terms energy: -71.462062 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -11.303 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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -97.327823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.327823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.327823 (E_RNA) where: Base-Base interactions energy: -34.047 where: short stacking energy: -34.047 Base-Backbone interact. energy: -0.344 local terms energy: -62.936995 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.407 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: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -327.754981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.754981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.754981 (E_RNA) where: Base-Base interactions energy: -225.059 where: short stacking energy: -104.290 Base-Backbone interact. energy: -0.862 local terms energy: -101.834488 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -29.993 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -306.876743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.876743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.876743 (E_RNA) where: Base-Base interactions energy: -205.094 where: short stacking energy: -95.744 Base-Backbone interact. energy: -0.004 local terms energy: -101.778524 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -27.908 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: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -311.141171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.141171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.141171 (E_RNA) where: Base-Base interactions energy: -210.070 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.567 local terms energy: -100.504034 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -9.532 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -297.010074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.010074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.010074 (E_RNA) where: Base-Base interactions energy: -196.797 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.255 local terms energy: -99.957981 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -23.890 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: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -258.205146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.205146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.205146 (E_RNA) where: Base-Base interactions energy: -155.788 where: short stacking energy: -85.955 Base-Backbone interact. energy: -1.761 local terms energy: -100.655998 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -23.006 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -249.342443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.342443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.342443 (E_RNA) where: Base-Base interactions energy: -159.886 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.005 local terms energy: -89.451261 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -23.869 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -226.187155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.187155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.187155 (E_RNA) where: Base-Base interactions energy: -149.015 where: short stacking energy: -64.062 Base-Backbone interact. energy: -0.162 local terms energy: -77.010024 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -112.296315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.296315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.296315 (E_RNA) where: Base-Base interactions energy: -40.879 where: short stacking energy: -40.879 Base-Backbone interact. energy: -0.131 local terms energy: -71.285708 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -4.475 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -107.698070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.698070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.698070 (E_RNA) where: Base-Base interactions energy: -31.691 where: short stacking energy: -32.756 Base-Backbone interact. energy: -0.499 local terms energy: -75.507275 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -10.397 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: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -96.688062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.688062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.688062 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -28.523 Base-Backbone interact. energy: -0.129 local terms energy: -64.727304 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -298.851954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.851954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.851954 (E_RNA) where: Base-Base interactions energy: -200.740 where: short stacking energy: -90.237 Base-Backbone interact. energy: -2.666 local terms energy: -95.445953 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -326.762966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.762966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.762966 (E_RNA) where: Base-Base interactions energy: -216.818 where: short stacking energy: -90.536 Base-Backbone interact. energy: 0.432 local terms energy: -110.376759 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -29.896 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: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -307.284148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.284148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.284148 (E_RNA) where: Base-Base interactions energy: -207.717 where: short stacking energy: -103.034 Base-Backbone interact. energy: -0.018 local terms energy: -99.549974 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -31.648 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -293.314563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.314563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.314563 (E_RNA) where: Base-Base interactions energy: -196.480 where: short stacking energy: -93.301 Base-Backbone interact. energy: 0.487 local terms energy: -97.320842 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -26.186 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: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -238.227124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.227124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.227124 (E_RNA) where: Base-Base interactions energy: -157.018 where: short stacking energy: -79.945 Base-Backbone interact. energy: -0.141 local terms energy: -81.067249 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -17.622 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: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -250.474448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.474448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.474448 (E_RNA) where: Base-Base interactions energy: -163.825 where: short stacking energy: -79.571 Base-Backbone interact. energy: -0.053 local terms energy: -86.596264 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -16.597 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: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -222.428944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.428944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.428944 (E_RNA) where: Base-Base interactions energy: -141.665 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.346 local terms energy: -80.417641 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -11.116 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: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -128.682464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.682464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.682464 (E_RNA) where: Base-Base interactions energy: -49.450 where: short stacking energy: -48.302 Base-Backbone interact. energy: 0.459 local terms energy: -79.691423 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -14.647 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -107.990403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.990403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.990403 (E_RNA) where: Base-Base interactions energy: -37.756 where: short stacking energy: -37.324 Base-Backbone interact. energy: -0.217 local terms energy: -70.017299 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -125.128160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.128160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.128160 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -42.004 Base-Backbone interact. energy: -0.828 local terms energy: -63.159418 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -315.509545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.509545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.509545 (E_RNA) where: Base-Base interactions energy: -212.134 where: short stacking energy: -93.100 Base-Backbone interact. energy: -0.526 local terms energy: -102.849482 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -343.283645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.283645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.283645 (E_RNA) where: Base-Base interactions energy: -236.817 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.178 local terms energy: -106.288566 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -30.721 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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -292.958264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.958264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.958264 (E_RNA) where: Base-Base interactions energy: -191.916 where: short stacking energy: -86.506 Base-Backbone interact. energy: -1.405 local terms energy: -99.636822 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -21.641 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -289.108493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.108493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.108493 (E_RNA) where: Base-Base interactions energy: -184.263 where: short stacking energy: -79.719 Base-Backbone interact. energy: -0.732 local terms energy: -104.113240 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -14.429 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -243.641811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.641811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.641811 (E_RNA) where: Base-Base interactions energy: -154.636 where: short stacking energy: -79.364 Base-Backbone interact. energy: -0.005 local terms energy: -89.000474 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -19.949 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -243.842819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.842819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.842819 (E_RNA) where: Base-Base interactions energy: -158.742 where: short stacking energy: -80.075 Base-Backbone interact. energy: 0.700 local terms energy: -85.801087 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -10.276 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -231.034722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.034722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.034722 (E_RNA) where: Base-Base interactions energy: -146.948 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.161 local terms energy: -83.925858 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -17.619 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: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -136.978688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.978688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.978688 (E_RNA) where: Base-Base interactions energy: -75.764 where: short stacking energy: -45.062 Base-Backbone interact. energy: -0.313 local terms energy: -60.902329 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -2.685 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -109.338426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.338426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.338426 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -26.351 Base-Backbone interact. energy: -0.997 local terms energy: -73.319709 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -3.803 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: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -105.577512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.577512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.577512 (E_RNA) where: Base-Base interactions energy: -33.415 where: short stacking energy: -20.340 Base-Backbone interact. energy: -0.411 local terms energy: -71.752144 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -1.424 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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -335.247922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.247922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.247922 (E_RNA) where: Base-Base interactions energy: -224.420 where: short stacking energy: -99.004 Base-Backbone interact. energy: -0.438 local terms energy: -110.389489 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -296.515280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.515280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.515280 (E_RNA) where: Base-Base interactions energy: -197.733 where: short stacking energy: -89.773 Base-Backbone interact. energy: -0.982 local terms energy: -97.800880 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -17.034 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: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -312.457246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.457246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.457246 (E_RNA) where: Base-Base interactions energy: -206.139 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.364 local terms energy: -105.954499 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -32.773 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -288.902629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.902629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.902629 (E_RNA) where: Base-Base interactions energy: -194.676 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.389 local terms energy: -93.837001 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -240.331728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.331728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.331728 (E_RNA) where: Base-Base interactions energy: -146.167 where: short stacking energy: -69.532 Base-Backbone interact. energy: 0.815 local terms energy: -94.980166 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -19.303 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -239.226782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.226782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.226782 (E_RNA) where: Base-Base interactions energy: -151.448 where: short stacking energy: -75.701 Base-Backbone interact. energy: -0.135 local terms energy: -87.643006 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -13.468 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -245.330966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.330966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.330966 (E_RNA) where: Base-Base interactions energy: -154.398 where: short stacking energy: -77.431 Base-Backbone interact. energy: -0.658 local terms energy: -90.275668 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -136.100993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.100993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.100993 (E_RNA) where: Base-Base interactions energy: -53.416 where: short stacking energy: -34.740 Base-Backbone interact. energy: -0.051 local terms energy: -82.633516 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -118.768103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.768103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.768103 (E_RNA) where: Base-Base interactions energy: -56.852 where: short stacking energy: -37.084 Base-Backbone interact. energy: -0.755 local terms energy: -61.161349 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: 3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -129.000901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.000901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.000901 (E_RNA) where: Base-Base interactions energy: -58.974 where: short stacking energy: -33.771 Base-Backbone interact. energy: -1.072 local terms energy: -68.954975 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -324.335951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.335951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.335951 (E_RNA) where: Base-Base interactions energy: -218.695 where: short stacking energy: -93.075 Base-Backbone interact. energy: 0.448 local terms energy: -106.089370 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -25.930 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: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -309.882948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.882948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.882948 (E_RNA) where: Base-Base interactions energy: -212.755 where: short stacking energy: -96.709 Base-Backbone interact. energy: -0.017 local terms energy: -97.111459 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -303.532966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.532966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.532966 (E_RNA) where: Base-Base interactions energy: -199.527 where: short stacking energy: -96.392 Base-Backbone interact. energy: 0.571 local terms energy: -104.576949 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -288.008567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.008567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.008567 (E_RNA) where: Base-Base interactions energy: -192.456 where: short stacking energy: -78.398 Base-Backbone interact. energy: -0.127 local terms energy: -95.426307 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -20.665 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -254.432520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.432520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.432520 (E_RNA) where: Base-Base interactions energy: -164.107 where: short stacking energy: -83.016 Base-Backbone interact. energy: -0.169 local terms energy: -90.157035 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -18.033 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: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -233.591919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.591919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.591919 (E_RNA) where: Base-Base interactions energy: -149.188 where: short stacking energy: -68.575 Base-Backbone interact. energy: -0.219 local terms energy: -84.184758 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -235.114501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.114501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.114501 (E_RNA) where: Base-Base interactions energy: -159.977 where: short stacking energy: -73.058 Base-Backbone interact. energy: -0.301 local terms energy: -74.836094 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -14.568 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: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -120.036413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.036413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.036413 (E_RNA) where: Base-Base interactions energy: -48.587 where: short stacking energy: -44.779 Base-Backbone interact. energy: -0.200 local terms energy: -71.249652 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -7.684 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: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -136.761848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.761848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.761848 (E_RNA) where: Base-Base interactions energy: -61.126 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.238 local terms energy: -75.397487 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -12.835 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: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -101.693258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.693258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.693258 (E_RNA) where: Base-Base interactions energy: -32.276 where: short stacking energy: -24.091 Base-Backbone interact. energy: -0.529 local terms energy: -68.888366 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -10.192 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -308.855921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.855921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.855921 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -100.016 Base-Backbone interact. energy: -0.413 local terms energy: -107.149646 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -29.066 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: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -317.197783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.197783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.197783 (E_RNA) where: Base-Base interactions energy: -208.656 where: short stacking energy: -87.837 Base-Backbone interact. energy: -0.025 local terms energy: -108.517477 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -28.788 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: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -299.817390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.817390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.817390 (E_RNA) where: Base-Base interactions energy: -207.022 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.019 local terms energy: -92.776232 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -26.708 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -286.547768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.547768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.547768 (E_RNA) where: Base-Base interactions energy: -183.983 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.261 local terms energy: -102.303477 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -24.893 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: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -266.977899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.977899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.977899 (E_RNA) where: Base-Base interactions energy: -177.501 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.208 local terms energy: -89.268654 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -13.093 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -247.346687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.346687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.346687 (E_RNA) where: Base-Base interactions energy: -149.999 where: short stacking energy: -67.172 Base-Backbone interact. energy: -0.123 local terms energy: -97.224519 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -233.447744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.447744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.447744 (E_RNA) where: Base-Base interactions energy: -160.713 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.923 local terms energy: -71.811816 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -120.576075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.576075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.576075 (E_RNA) where: Base-Base interactions energy: -54.552 where: short stacking energy: -50.818 Base-Backbone interact. energy: 1.647 local terms energy: -67.671683 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -6.278 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -107.318979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.318979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.318979 (E_RNA) where: Base-Base interactions energy: -38.357 where: short stacking energy: -24.749 Base-Backbone interact. energy: -0.455 local terms energy: -68.507094 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: 0.593 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -93.818108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.818108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.818108 (E_RNA) where: Base-Base interactions energy: -40.643 where: short stacking energy: -32.143 Base-Backbone interact. energy: -1.376 local terms energy: -51.799057 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: 6.521 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: 305 Temperature: 0.900000 Total energy: -319.886684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.886684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.886684 (E_RNA) where: Base-Base interactions energy: -209.929 where: short stacking energy: -99.307 Base-Backbone interact. energy: -0.006 local terms energy: -109.951242 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -31.043 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: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -326.891660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.891660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.891660 (E_RNA) where: Base-Base interactions energy: -222.448 where: short stacking energy: -94.383 Base-Backbone interact. energy: -0.007 local terms energy: -104.436685 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -30.455 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: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -298.837559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.837559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.837559 (E_RNA) where: Base-Base interactions energy: -199.082 where: short stacking energy: -90.321 Base-Backbone interact. energy: 0.145 local terms energy: -99.901015 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -20.371 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: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -298.401181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.401181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.401181 (E_RNA) where: Base-Base interactions energy: -202.453 where: short stacking energy: -94.865 Base-Backbone interact. energy: -0.470 local terms energy: -95.477785 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -25.436 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -263.654641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.654641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.654641 (E_RNA) where: Base-Base interactions energy: -182.113 where: short stacking energy: -76.870 Base-Backbone interact. energy: -1.605 local terms energy: -79.937094 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -14.168 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -265.602311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.602311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.602311 (E_RNA) where: Base-Base interactions energy: -171.153 where: short stacking energy: -73.006 Base-Backbone interact. energy: -1.158 local terms energy: -93.291565 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -21.533 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -229.975048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.975048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.975048 (E_RNA) where: Base-Base interactions energy: -147.496 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.383 local terms energy: -82.095956 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -126.645171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.645171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.645171 (E_RNA) where: Base-Base interactions energy: -49.733 where: short stacking energy: -48.354 Base-Backbone interact. energy: -0.461 local terms energy: -76.451282 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -8.489 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -108.828496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.828496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.828496 (E_RNA) where: Base-Base interactions energy: -49.551 where: short stacking energy: -48.088 Base-Backbone interact. energy: -0.225 local terms energy: -59.052278 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -5.038 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: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -113.897687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.897687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.897687 (E_RNA) where: Base-Base interactions energy: -52.046 where: short stacking energy: -31.272 Base-Backbone interact. energy: -0.395 local terms energy: -61.456777 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -1.059 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -321.690258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.690258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.690258 (E_RNA) where: Base-Base interactions energy: -204.562 where: short stacking energy: -94.446 Base-Backbone interact. energy: -0.005 local terms energy: -117.123826 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -29.625 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -318.329039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.329039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.329039 (E_RNA) where: Base-Base interactions energy: -213.281 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.078 local terms energy: -104.969293 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -28.258 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -292.083065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.083065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.083065 (E_RNA) where: Base-Base interactions energy: -195.623 where: short stacking energy: -83.973 Base-Backbone interact. energy: -3.045 local terms energy: -93.414784 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -19.963 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -297.350356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.350356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.350356 (E_RNA) where: Base-Base interactions energy: -190.798 where: short stacking energy: -85.999 Base-Backbone interact. energy: -0.099 local terms energy: -106.453690 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -27.075 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: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -252.285910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.285910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.285910 (E_RNA) where: Base-Base interactions energy: -160.053 where: short stacking energy: -69.196 Base-Backbone interact. energy: -0.360 local terms energy: -91.873428 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -16.137 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: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -240.579640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.579640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.579640 (E_RNA) where: Base-Base interactions energy: -156.215 where: short stacking energy: -79.648 Base-Backbone interact. energy: -0.602 local terms energy: -83.762771 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -233.022916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.022916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.022916 (E_RNA) where: Base-Base interactions energy: -150.505 where: short stacking energy: -63.164 Base-Backbone interact. energy: -2.848 local terms energy: -79.669390 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -10.957 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -159.497043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.497043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.497043 (E_RNA) where: Base-Base interactions energy: -92.557 where: short stacking energy: -41.349 Base-Backbone interact. energy: 3.059 local terms energy: -69.998076 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -8.891 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -107.810822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.810822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.810822 (E_RNA) where: Base-Base interactions energy: -44.906 where: short stacking energy: -39.275 Base-Backbone interact. energy: -1.665 local terms energy: -61.240077 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -1.891 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -99.592058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.592058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.592058 (E_RNA) where: Base-Base interactions energy: -31.346 where: short stacking energy: -25.803 Base-Backbone interact. energy: 1.345 local terms energy: -69.591679 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -314.094757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.094757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.094757 (E_RNA) where: Base-Base interactions energy: -206.412 where: short stacking energy: -104.387 Base-Backbone interact. energy: 0.191 local terms energy: -107.873948 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -35.563 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -338.972576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.972576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.972576 (E_RNA) where: Base-Base interactions energy: -218.624 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.424 local terms energy: -119.924533 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -290.062643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.062643 (E_RNA) where: Base-Base interactions energy: -191.894 where: short stacking energy: -87.525 Base-Backbone interact. energy: -0.410 local terms energy: -97.759351 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -21.676 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: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -289.692393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.692393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.692393 (E_RNA) where: Base-Base interactions energy: -193.270 where: short stacking energy: -92.360 Base-Backbone interact. energy: 0.139 local terms energy: -96.561320 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -258.147090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.147090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.147090 (E_RNA) where: Base-Base interactions energy: -164.954 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.068 local terms energy: -93.124589 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -13.385 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -245.201135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.201135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.201135 (E_RNA) where: Base-Base interactions energy: -153.489 where: short stacking energy: -81.318 Base-Backbone interact. energy: -0.221 local terms energy: -91.491227 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -17.647 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -240.858965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.858965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.858965 (E_RNA) where: Base-Base interactions energy: -170.857 where: short stacking energy: -77.179 Base-Backbone interact. energy: -0.132 local terms energy: -69.869379 where: bonds (distance) C4'-P energy: -2.272 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -15.995 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -116.432558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.432558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.432558 (E_RNA) where: Base-Base interactions energy: -50.430 where: short stacking energy: -37.824 Base-Backbone interact. energy: -0.814 local terms energy: -65.188706 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -2.405 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: 307 Temperature: 1.300000 Total energy: -152.926463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.926463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.926463 (E_RNA) where: Base-Base interactions energy: -71.141 where: short stacking energy: -39.586 Base-Backbone interact. energy: -0.093 local terms energy: -81.692800 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -15.950 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -112.501740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.501740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.501740 (E_RNA) where: Base-Base interactions energy: -38.411 where: short stacking energy: -20.284 Base-Backbone interact. energy: -0.385 local terms energy: -73.705581 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -338.709569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.709569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.709569 (E_RNA) where: Base-Base interactions energy: -219.759 where: short stacking energy: -106.620 Base-Backbone interact. energy: -2.030 local terms energy: -116.921354 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -34.445 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -309.213712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.213712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.213712 (E_RNA) where: Base-Base interactions energy: -207.924 where: short stacking energy: -107.910 Base-Backbone interact. energy: -0.047 local terms energy: -101.243337 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -296.227073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.227073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.227073 (E_RNA) where: Base-Base interactions energy: -199.631 where: short stacking energy: -90.414 Base-Backbone interact. energy: -0.052 local terms energy: -96.544634 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -24.458 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: 308 Temperature: 1.050000 Total energy: -277.383930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.383930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.383930 (E_RNA) where: Base-Base interactions energy: -181.360 where: short stacking energy: -83.802 Base-Backbone interact. energy: -1.085 local terms energy: -94.939270 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -252.415280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.415280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.415280 (E_RNA) where: Base-Base interactions energy: -151.140 where: short stacking energy: -79.138 Base-Backbone interact. energy: 0.054 local terms energy: -101.329349 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -23.428 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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -242.722742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.722742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.722742 (E_RNA) where: Base-Base interactions energy: -150.931 where: short stacking energy: -65.670 Base-Backbone interact. energy: -0.940 local terms energy: -90.851955 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -240.893214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.893214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.893214 (E_RNA) where: Base-Base interactions energy: -152.770 where: short stacking energy: -67.867 Base-Backbone interact. energy: 0.789 local terms energy: -88.912825 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -14.977 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -119.630884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.630884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.630884 (E_RNA) where: Base-Base interactions energy: -49.658 where: short stacking energy: -31.026 Base-Backbone interact. energy: -0.180 local terms energy: -69.792509 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: 6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -102.656244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.656244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.656244 (E_RNA) where: Base-Base interactions energy: -40.353 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.573 local terms energy: -61.729935 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -114.419032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.419032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.419032 (E_RNA) where: Base-Base interactions energy: -51.718 where: short stacking energy: -26.613 Base-Backbone interact. energy: -0.089 local terms energy: -62.611757 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.081 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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -328.357696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.357696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.357696 (E_RNA) where: Base-Base interactions energy: -221.962 where: short stacking energy: -94.118 Base-Backbone interact. energy: 0.101 local terms energy: -106.496419 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -308.141223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.141223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.141223 (E_RNA) where: Base-Base interactions energy: -203.621 where: short stacking energy: -101.670 Base-Backbone interact. energy: -0.492 local terms energy: -104.028142 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -28.541 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -304.961999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.961999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.961999 (E_RNA) where: Base-Base interactions energy: -199.203 where: short stacking energy: -103.191 Base-Backbone interact. energy: -0.423 local terms energy: -105.336345 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -31.826 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: 309 Temperature: 1.050000 Total energy: -253.421797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.421797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.421797 (E_RNA) where: Base-Base interactions energy: -152.496 where: short stacking energy: -84.304 Base-Backbone interact. energy: -0.798 local terms energy: -100.128071 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -273.802107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.802107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.802107 (E_RNA) where: Base-Base interactions energy: -187.283 where: short stacking energy: -84.322 Base-Backbone interact. energy: -0.081 local terms energy: -86.438017 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -246.659367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.659367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.659367 (E_RNA) where: Base-Base interactions energy: -159.127 where: short stacking energy: -66.837 Base-Backbone interact. energy: -1.248 local terms energy: -86.284212 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -14.351 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: 309 Temperature: 1.200000 Total energy: -217.652448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.652448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.652448 (E_RNA) where: Base-Base interactions energy: -136.867 where: short stacking energy: -59.637 Base-Backbone interact. energy: -0.998 local terms energy: -79.786944 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -129.214412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.214412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.214412 (E_RNA) where: Base-Base interactions energy: -62.625 where: short stacking energy: -59.987 Base-Backbone interact. energy: -0.138 local terms energy: -66.451099 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -10.786 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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -106.832126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.832126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.832126 (E_RNA) where: Base-Base interactions energy: -29.404 where: short stacking energy: -17.754 Base-Backbone interact. energy: -0.013 local terms energy: -77.415549 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -14.741 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -112.135131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.135131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.135131 (E_RNA) where: Base-Base interactions energy: -40.041 where: short stacking energy: -40.041 Base-Backbone interact. energy: -0.050 local terms energy: -72.044468 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -13.952 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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -329.987043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.987043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.987043 (E_RNA) where: Base-Base interactions energy: -216.306 where: short stacking energy: -98.743 Base-Backbone interact. energy: -0.081 local terms energy: -113.600097 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -31.616 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: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -305.650662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.650662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.650662 (E_RNA) where: Base-Base interactions energy: -203.699 where: short stacking energy: -95.399 Base-Backbone interact. energy: 0.778 local terms energy: -102.729224 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -8.529 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -297.839991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.839991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.839991 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -90.062 Base-Backbone interact. energy: -0.053 local terms energy: -101.066996 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -251.390544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.390544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.390544 (E_RNA) where: Base-Base interactions energy: -165.861 where: short stacking energy: -67.329 Base-Backbone interact. energy: -0.532 local terms energy: -84.998063 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -14.482 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -251.930881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.930881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.930881 (E_RNA) where: Base-Base interactions energy: -159.159 where: short stacking energy: -78.941 Base-Backbone interact. energy: -0.284 local terms energy: -92.487730 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -18.032 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -251.506016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.506016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.506016 (E_RNA) where: Base-Base interactions energy: -166.188 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.027 local terms energy: -85.291476 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -16.790 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -239.647709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.647709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.647709 (E_RNA) where: Base-Base interactions energy: -148.457 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.086 local terms energy: -91.104004 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -121.617001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.617001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.617001 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -45.178 Base-Backbone interact. energy: -0.222 local terms energy: -74.997864 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -118.034805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.034805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.034805 (E_RNA) where: Base-Base interactions energy: -51.402 where: short stacking energy: -48.773 Base-Backbone interact. energy: 0.267 local terms energy: -66.899232 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -13.258 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -122.818393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.818393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.818393 (E_RNA) where: Base-Base interactions energy: -49.773 where: short stacking energy: -33.225 Base-Backbone interact. energy: -0.539 local terms energy: -72.506355 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -7.891 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -333.471657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.471657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.471657 (E_RNA) where: Base-Base interactions energy: -226.062 where: short stacking energy: -101.199 Base-Backbone interact. energy: 0.741 local terms energy: -108.150982 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -28.513 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: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -317.458778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.458778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.458778 (E_RNA) where: Base-Base interactions energy: -210.470 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.015 local terms energy: -106.973659 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -25.334 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -292.225261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.225261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.225261 (E_RNA) where: Base-Base interactions energy: -196.046 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.964 local terms energy: -95.214680 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -25.443 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -268.941140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.941140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.941140 (E_RNA) where: Base-Base interactions energy: -172.257 where: short stacking energy: -90.655 Base-Backbone interact. energy: -1.444 local terms energy: -95.240067 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -237.648324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.648324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.648324 (E_RNA) where: Base-Base interactions energy: -147.581 where: short stacking energy: -63.641 Base-Backbone interact. energy: -1.063 local terms energy: -89.003879 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -243.521514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.521514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.521514 (E_RNA) where: Base-Base interactions energy: -158.472 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.122 local terms energy: -84.928224 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -225.393734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.393734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.393734 (E_RNA) where: Base-Base interactions energy: -143.714 where: short stacking energy: -71.758 Base-Backbone interact. energy: -0.007 local terms energy: -81.672636 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -16.138 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: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -119.393640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.393640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.393640 (E_RNA) where: Base-Base interactions energy: -46.468 where: short stacking energy: -46.468 Base-Backbone interact. energy: 0.605 local terms energy: -73.529779 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -107.301574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.301574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.301574 (E_RNA) where: Base-Base interactions energy: -41.205 where: short stacking energy: -40.893 Base-Backbone interact. energy: -0.356 local terms energy: -65.740342 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -113.236278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.236278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.236278 (E_RNA) where: Base-Base interactions energy: -44.412 where: short stacking energy: -26.520 Base-Backbone interact. energy: -0.717 local terms energy: -68.107317 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -327.801956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.801956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.801956 (E_RNA) where: Base-Base interactions energy: -223.733 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.021 local terms energy: -104.048689 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -308.173341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.173341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.173341 (E_RNA) where: Base-Base interactions energy: -207.986 where: short stacking energy: -94.196 Base-Backbone interact. energy: 0.508 local terms energy: -100.695628 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -302.602061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.602061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.602061 (E_RNA) where: Base-Base interactions energy: -196.667 where: short stacking energy: -85.100 Base-Backbone interact. energy: -0.019 local terms energy: -105.916664 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -278.912993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.912993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.912993 (E_RNA) where: Base-Base interactions energy: -176.258 where: short stacking energy: -90.115 Base-Backbone interact. energy: -2.807 local terms energy: -99.847182 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -24.964 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: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -260.930273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.930273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.930273 (E_RNA) where: Base-Base interactions energy: -171.460 where: short stacking energy: -87.031 Base-Backbone interact. energy: 0.356 local terms energy: -89.826798 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -243.204485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.204485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.204485 (E_RNA) where: Base-Base interactions energy: -173.967 where: short stacking energy: -76.543 Base-Backbone interact. energy: -0.070 local terms energy: -69.167296 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -9.107 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -12.386 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -223.995765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.995765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.995765 (E_RNA) where: Base-Base interactions energy: -142.581 where: short stacking energy: -65.606 Base-Backbone interact. energy: -0.458 local terms energy: -80.956412 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -116.953073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.953073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.953073 (E_RNA) where: Base-Base interactions energy: -41.231 where: short stacking energy: -39.110 Base-Backbone interact. energy: -0.275 local terms energy: -75.446619 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -6.812 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -110.965416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.965416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.965416 (E_RNA) where: Base-Base interactions energy: -49.833 where: short stacking energy: -31.184 Base-Backbone interact. energy: -1.181 local terms energy: -59.951924 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -110.811069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.811069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.811069 (E_RNA) where: Base-Base interactions energy: -45.885 where: short stacking energy: -45.481 Base-Backbone interact. energy: -0.067 local terms energy: -64.858910 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -5.256 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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -326.604820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.604820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.604820 (E_RNA) where: Base-Base interactions energy: -215.418 where: short stacking energy: -90.333 Base-Backbone interact. energy: 1.045 local terms energy: -112.231574 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -306.211093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.211093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.211093 (E_RNA) where: Base-Base interactions energy: -205.423 where: short stacking energy: -97.341 Base-Backbone interact. energy: -0.021 local terms energy: -100.767735 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -15.833 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: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -279.296460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.296460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.296460 (E_RNA) where: Base-Base interactions energy: -180.337 where: short stacking energy: -88.032 Base-Backbone interact. energy: -0.366 local terms energy: -98.593598 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -26.272 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -259.233282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.233282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.233282 (E_RNA) where: Base-Base interactions energy: -169.974 where: short stacking energy: -89.100 Base-Backbone interact. energy: 0.359 local terms energy: -89.618063 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -16.942 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: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -267.099037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.099037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.099037 (E_RNA) where: Base-Base interactions energy: -171.769 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.891 local terms energy: -94.439394 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -21.673 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: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -254.733643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.733643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.733643 (E_RNA) where: Base-Base interactions energy: -178.748 where: short stacking energy: -81.962 Base-Backbone interact. energy: -0.365 local terms energy: -75.621226 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -13.211 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -248.183798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.183798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.183798 (E_RNA) where: Base-Base interactions energy: -159.704 where: short stacking energy: -72.135 Base-Backbone interact. energy: -1.028 local terms energy: -87.451313 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -15.849 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: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -117.065090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.065090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.065090 (E_RNA) where: Base-Base interactions energy: -42.068 where: short stacking energy: -42.068 Base-Backbone interact. energy: -0.572 local terms energy: -74.425445 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -3.889 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -110.811720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.811720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.811720 (E_RNA) where: Base-Base interactions energy: -46.808 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.787 local terms energy: -63.217287 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -2.519 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: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -106.810347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.810347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.810347 (E_RNA) where: Base-Base interactions energy: -41.443 where: short stacking energy: -30.156 Base-Backbone interact. energy: -0.151 local terms energy: -65.216640 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -6.081 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: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -340.128334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.128334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.128334 (E_RNA) where: Base-Base interactions energy: -228.695 where: short stacking energy: -102.810 Base-Backbone interact. energy: -1.706 local terms energy: -109.727808 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -314.638835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.638835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.638835 (E_RNA) where: Base-Base interactions energy: -212.141 where: short stacking energy: -96.914 Base-Backbone interact. energy: -0.336 local terms energy: -102.161630 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -29.848 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -262.349580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.349580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.349580 (E_RNA) where: Base-Base interactions energy: -159.692 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.147 local terms energy: -102.510626 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -15.982 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: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -275.499888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.499888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.499888 (E_RNA) where: Base-Base interactions energy: -170.744 where: short stacking energy: -83.873 Base-Backbone interact. energy: -1.311 local terms energy: -103.444706 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -238.085102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.085102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.085102 (E_RNA) where: Base-Base interactions energy: -156.207 where: short stacking energy: -70.984 Base-Backbone interact. energy: 0.689 local terms energy: -82.566532 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -14.685 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -243.160313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.160313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.160313 (E_RNA) where: Base-Base interactions energy: -166.221 where: short stacking energy: -88.349 Base-Backbone interact. energy: -0.016 local terms energy: -76.923248 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -251.473992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.473992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.473992 (E_RNA) where: Base-Base interactions energy: -159.038 where: short stacking energy: -79.032 Base-Backbone interact. energy: -0.383 local terms energy: -92.052688 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -111.418066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.418066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.418066 (E_RNA) where: Base-Base interactions energy: -32.497 where: short stacking energy: -33.543 Base-Backbone interact. energy: -0.380 local terms energy: -78.541703 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -112.162786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.162786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.162786 (E_RNA) where: Base-Base interactions energy: -58.940 where: short stacking energy: -38.563 Base-Backbone interact. energy: 0.058 local terms energy: -53.280879 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: 5.505 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -106.000767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.000767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.000767 (E_RNA) where: Base-Base interactions energy: -51.707 where: short stacking energy: -38.229 Base-Backbone interact. energy: -0.331 local terms energy: -53.962680 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -0.660 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -344.187492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.187492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.187492 (E_RNA) where: Base-Base interactions energy: -234.767 where: short stacking energy: -111.819 Base-Backbone interact. energy: -0.881 local terms energy: -108.539290 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -296.407562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.407562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.407562 (E_RNA) where: Base-Base interactions energy: -197.753 where: short stacking energy: -93.873 Base-Backbone interact. energy: -0.086 local terms energy: -98.568663 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -23.372 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: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -265.437220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.437220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.437220 (E_RNA) where: Base-Base interactions energy: -169.666 where: short stacking energy: -86.203 Base-Backbone interact. energy: -0.043 local terms energy: -95.727716 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -19.784 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -256.418858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.418858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.418858 (E_RNA) where: Base-Base interactions energy: -165.474 where: short stacking energy: -91.224 Base-Backbone interact. energy: -0.049 local terms energy: -90.895794 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -22.056 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -253.418501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.418501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.418501 (E_RNA) where: Base-Base interactions energy: -171.672 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.295 local terms energy: -81.451015 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -21.643 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -235.187097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.187097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.187097 (E_RNA) where: Base-Base interactions energy: -147.451 where: short stacking energy: -71.359 Base-Backbone interact. energy: 1.562 local terms energy: -89.297686 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -17.843 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: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -238.241848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.241848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.241848 (E_RNA) where: Base-Base interactions energy: -153.719 where: short stacking energy: -67.407 Base-Backbone interact. energy: 2.337 local terms energy: -86.860102 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -16.150 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -134.508843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.508843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.508843 (E_RNA) where: Base-Base interactions energy: -76.827 where: short stacking energy: -46.565 Base-Backbone interact. energy: -0.402 local terms energy: -57.280388 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -4.705 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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -110.391252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.391252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.391252 (E_RNA) where: Base-Base interactions energy: -41.195 where: short stacking energy: -28.414 Base-Backbone interact. energy: -0.611 local terms energy: -68.584878 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -1.075 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: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -107.236082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.236082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236082 (E_RNA) where: Base-Base interactions energy: -40.591 where: short stacking energy: -31.176 Base-Backbone interact. energy: -1.632 local terms energy: -65.012568 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -331.847007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.847007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.847007 (E_RNA) where: Base-Base interactions energy: -219.932 where: short stacking energy: -96.247 Base-Backbone interact. energy: -0.092 local terms energy: -111.822933 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -33.546 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -314.533917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.533917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.533917 (E_RNA) where: Base-Base interactions energy: -198.643 where: short stacking energy: -94.251 Base-Backbone interact. energy: -0.160 local terms energy: -115.730581 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.203 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -270.629671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.629671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.629671 (E_RNA) where: Base-Base interactions energy: -182.433 where: short stacking energy: -82.500 Base-Backbone interact. energy: -0.274 local terms energy: -87.922331 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -255.881808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.881808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.881808 (E_RNA) where: Base-Base interactions energy: -164.497 where: short stacking energy: -89.538 Base-Backbone interact. energy: -0.509 local terms energy: -90.876367 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -19.952 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -263.439789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.439789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.439789 (E_RNA) where: Base-Base interactions energy: -170.085 where: short stacking energy: -89.866 Base-Backbone interact. energy: -1.068 local terms energy: -92.287044 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -22.022 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -223.761564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.761564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.761564 (E_RNA) where: Base-Base interactions energy: -146.683 where: short stacking energy: -67.060 Base-Backbone interact. energy: -0.153 local terms energy: -76.925760 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -257.659156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.659156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.659156 (E_RNA) where: Base-Base interactions energy: -178.161 where: short stacking energy: -77.071 Base-Backbone interact. energy: -0.425 local terms energy: -79.073579 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -21.002 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -113.455412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.455412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.455412 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -39.822 Base-Backbone interact. energy: 1.595 local terms energy: -67.858854 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -10.472 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -136.080775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.080775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.080775 (E_RNA) where: Base-Base interactions energy: -63.200 where: short stacking energy: -47.698 Base-Backbone interact. energy: -1.852 local terms energy: -71.028739 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -12.639 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -111.701118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.701118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.701118 (E_RNA) where: Base-Base interactions energy: -45.177 where: short stacking energy: -45.177 Base-Backbone interact. energy: -0.030 local terms energy: -66.494692 where: bonds (distance) C4'-P energy: -7.582 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -329.480991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.480991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.480991 (E_RNA) where: Base-Base interactions energy: -222.479 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.075 local terms energy: -106.927164 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -12.290 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: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -301.376022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.376022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.376022 (E_RNA) where: Base-Base interactions energy: -202.180 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.054 local terms energy: -99.142490 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -26.930 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -272.790813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.790813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.790813 (E_RNA) where: Base-Base interactions energy: -179.346 where: short stacking energy: -77.507 Base-Backbone interact. energy: -1.740 local terms energy: -91.705500 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -16.014 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: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -265.785011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.785011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.785011 (E_RNA) where: Base-Base interactions energy: -178.201 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.935 local terms energy: -86.649261 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -245.165699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.165699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.165699 (E_RNA) where: Base-Base interactions energy: -149.109 where: short stacking energy: -79.266 Base-Backbone interact. energy: -0.171 local terms energy: -95.885707 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -17.830 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -263.431211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.431211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.431211 (E_RNA) where: Base-Base interactions energy: -173.402 where: short stacking energy: -88.910 Base-Backbone interact. energy: 1.335 local terms energy: -91.364494 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -18.809 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -189.884636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.884636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.884636 (E_RNA) where: Base-Base interactions energy: -110.218 where: short stacking energy: -53.324 Base-Backbone interact. energy: -0.257 local terms energy: -79.409655 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -6.834 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: 317 Temperature: 1.250000 Total energy: -125.066272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.066272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.066272 (E_RNA) where: Base-Base interactions energy: -50.026 where: short stacking energy: -45.060 Base-Backbone interact. energy: -0.383 local terms energy: -74.657398 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -122.921958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.921958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.921958 (E_RNA) where: Base-Base interactions energy: -54.605 where: short stacking energy: -49.374 Base-Backbone interact. energy: 0.523 local terms energy: -68.840379 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -103.287023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.287023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.287023 (E_RNA) where: Base-Base interactions energy: -46.904 where: short stacking energy: -36.494 Base-Backbone interact. energy: -0.324 local terms energy: -56.059314 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -2.683 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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -308.938953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.938953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.938953 (E_RNA) where: Base-Base interactions energy: -200.616 where: short stacking energy: -94.084 Base-Backbone interact. energy: -1.961 local terms energy: -106.362631 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -25.744 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -325.251976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.251976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.251976 (E_RNA) where: Base-Base interactions energy: -216.644 where: short stacking energy: -91.337 Base-Backbone interact. energy: 0.883 local terms energy: -109.490275 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -270.760302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.760302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.760302 (E_RNA) where: Base-Base interactions energy: -185.472 where: short stacking energy: -79.341 Base-Backbone interact. energy: -0.590 local terms energy: -84.698046 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -266.204112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.204112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.204112 (E_RNA) where: Base-Base interactions energy: -175.920 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.428 local terms energy: -89.855877 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -20.811 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: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -279.662553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.662553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.662553 (E_RNA) where: Base-Base interactions energy: -180.447 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.001 local terms energy: -99.214628 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -27.310 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -235.147578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.147578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.147578 (E_RNA) where: Base-Base interactions energy: -141.948 where: short stacking energy: -74.325 Base-Backbone interact. energy: -0.059 local terms energy: -93.140792 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -20.991 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -269.160036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.160036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.160036 (E_RNA) where: Base-Base interactions energy: -179.532 where: short stacking energy: -84.595 Base-Backbone interact. energy: -0.035 local terms energy: -89.592720 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -116.847510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.847510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.847510 (E_RNA) where: Base-Base interactions energy: -51.785 where: short stacking energy: -37.699 Base-Backbone interact. energy: -0.531 local terms energy: -64.532164 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -112.022476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.022476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.022476 (E_RNA) where: Base-Base interactions energy: -36.049 where: short stacking energy: -36.049 Base-Backbone interact. energy: -0.401 local terms energy: -75.572553 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -10.310 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -117.191181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.191181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.191181 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -42.307 Base-Backbone interact. energy: 0.582 local terms energy: -75.466022 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -318.127283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.127283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.127283 (E_RNA) where: Base-Base interactions energy: -206.801 where: short stacking energy: -101.022 Base-Backbone interact. energy: -0.311 local terms energy: -111.015684 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -30.819 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -338.221374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.221374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.221374 (E_RNA) where: Base-Base interactions energy: -228.027 where: short stacking energy: -98.822 Base-Backbone interact. energy: 0.505 local terms energy: -110.699123 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -28.629 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -289.999475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.999475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.999475 (E_RNA) where: Base-Base interactions energy: -186.651 where: short stacking energy: -92.183 Base-Backbone interact. energy: -0.063 local terms energy: -103.285525 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -27.539 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: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -286.728455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.728455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.728455 (E_RNA) where: Base-Base interactions energy: -182.621 where: short stacking energy: -81.205 Base-Backbone interact. energy: -0.129 local terms energy: -103.978354 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -24.821 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -233.961639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.961639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.961639 (E_RNA) where: Base-Base interactions energy: -144.394 where: short stacking energy: -73.099 Base-Backbone interact. energy: -1.117 local terms energy: -88.450577 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -14.803 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -247.052326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.052326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.052326 (E_RNA) where: Base-Base interactions energy: -166.711 where: short stacking energy: -68.778 Base-Backbone interact. energy: -0.124 local terms energy: -80.216620 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -15.401 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -224.566335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.566335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.566335 (E_RNA) where: Base-Base interactions energy: -138.057 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.360 local terms energy: -86.149458 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -9.273 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: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -124.222164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.222164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.222164 (E_RNA) where: Base-Base interactions energy: -51.364 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.114 local terms energy: -72.743758 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -7.443 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: 319 Temperature: 1.300000 Total energy: -105.382284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.382284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.382284 (E_RNA) where: Base-Base interactions energy: -30.992 where: short stacking energy: -27.761 Base-Backbone interact. energy: -0.043 local terms energy: -74.347851 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -136.348107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.348107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.348107 (E_RNA) where: Base-Base interactions energy: -59.114 where: short stacking energy: -28.931 Base-Backbone interact. energy: 0.130 local terms energy: -77.364136 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -343.865994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.865994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.865994 (E_RNA) where: Base-Base interactions energy: -237.085 where: short stacking energy: -101.193 Base-Backbone interact. energy: -0.002 local terms energy: -106.778892 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -30.619 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: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -307.275599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.275599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.275599 (E_RNA) where: Base-Base interactions energy: -204.875 where: short stacking energy: -97.842 Base-Backbone interact. energy: -0.025 local terms energy: -102.375985 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -294.727156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.727156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.727156 (E_RNA) where: Base-Base interactions energy: -189.621 where: short stacking energy: -95.586 Base-Backbone interact. energy: -0.739 local terms energy: -104.366914 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -27.520 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -266.929638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.929638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.929638 (E_RNA) where: Base-Base interactions energy: -171.049 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.056 local terms energy: -95.824497 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -11.680 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -256.663264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.663264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.663264 (E_RNA) where: Base-Base interactions energy: -165.176 where: short stacking energy: -81.522 Base-Backbone interact. energy: 0.343 local terms energy: -91.829657 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -19.723 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: 320 Temperature: 1.150000 Total energy: -248.601752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.601752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.601752 (E_RNA) where: Base-Base interactions energy: -159.706 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.873 local terms energy: -88.022770 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -236.844549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.844549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.844549 (E_RNA) where: Base-Base interactions energy: -149.866 where: short stacking energy: -70.182 Base-Backbone interact. energy: -0.063 local terms energy: -86.914836 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -15.125 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -112.689574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.689574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.689574 (E_RNA) where: Base-Base interactions energy: -48.210 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.451 local terms energy: -64.028315 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -102.465584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.465584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.465584 (E_RNA) where: Base-Base interactions energy: -37.463 where: short stacking energy: -28.672 Base-Backbone interact. energy: -0.194 local terms energy: -64.808742 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: 2.318 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -112.243741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.243741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.243741 (E_RNA) where: Base-Base interactions energy: -41.848 where: short stacking energy: -41.786 Base-Backbone interact. energy: -0.290 local terms energy: -70.105272 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -341.581797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.581797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.581797 (E_RNA) where: Base-Base interactions energy: -225.546 where: short stacking energy: -95.318 Base-Backbone interact. energy: -0.038 local terms energy: -115.997832 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -27.959 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -303.070315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.070315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.070315 (E_RNA) where: Base-Base interactions energy: -198.886 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.198 local terms energy: -103.986253 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -291.280050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.280050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.280050 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -87.967 Base-Backbone interact. energy: -0.281 local terms energy: -97.152764 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -12.176 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -271.144730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.144730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.144730 (E_RNA) where: Base-Base interactions energy: -183.304 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.256 local terms energy: -87.584701 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -20.267 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -247.919855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.919855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.919855 (E_RNA) where: Base-Base interactions energy: -150.519 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.019 local terms energy: -97.381714 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -235.878428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.878428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.878428 (E_RNA) where: Base-Base interactions energy: -147.117 where: short stacking energy: -74.330 Base-Backbone interact. energy: 1.009 local terms energy: -89.770093 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -8.738 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -228.560716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.560716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.560716 (E_RNA) where: Base-Base interactions energy: -143.021 where: short stacking energy: -81.352 Base-Backbone interact. energy: -0.045 local terms energy: -85.494567 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -6.089 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -143.070833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.070833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.070833 (E_RNA) where: Base-Base interactions energy: -56.885 where: short stacking energy: -50.952 Base-Backbone interact. energy: 0.884 local terms energy: -87.069327 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -102.424544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.424544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.424544 (E_RNA) where: Base-Base interactions energy: -36.595 where: short stacking energy: -32.253 Base-Backbone interact. energy: -0.248 local terms energy: -65.581539 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -3.492 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: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -100.607118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.607118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.607118 (E_RNA) where: Base-Base interactions energy: -33.176 where: short stacking energy: -29.624 Base-Backbone interact. energy: 0.300 local terms energy: -67.730881 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -2.947 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: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -329.466706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.466706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.466706 (E_RNA) where: Base-Base interactions energy: -217.364 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.720 local terms energy: -111.382315 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -18.207 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -307.062027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.062027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.062027 (E_RNA) where: Base-Base interactions energy: -201.786 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.024 local terms energy: -105.252492 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -11.212 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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -294.820815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.820815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.820815 (E_RNA) where: Base-Base interactions energy: -201.387 where: short stacking energy: -88.159 Base-Backbone interact. energy: 1.754 local terms energy: -95.187446 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -29.428 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -286.893137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.893137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.893137 (E_RNA) where: Base-Base interactions energy: -187.436 where: short stacking energy: -90.090 Base-Backbone interact. energy: -0.115 local terms energy: -99.342254 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -23.227 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -252.468606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.468606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.468606 (E_RNA) where: Base-Base interactions energy: -156.402 where: short stacking energy: -79.871 Base-Backbone interact. energy: -0.675 local terms energy: -95.391754 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -14.126 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -250.156366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.156366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.156366 (E_RNA) where: Base-Base interactions energy: -164.120 where: short stacking energy: -84.693 Base-Backbone interact. energy: -0.760 local terms energy: -85.275811 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -17.655 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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -233.191416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.191416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.191416 (E_RNA) where: Base-Base interactions energy: -148.190 where: short stacking energy: -75.386 Base-Backbone interact. energy: 0.630 local terms energy: -85.632171 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -17.992 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -125.731585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.731585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.731585 (E_RNA) where: Base-Base interactions energy: -48.542 where: short stacking energy: -39.876 Base-Backbone interact. energy: -0.164 local terms energy: -77.025033 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -3.628 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -107.951186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.951186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.951186 (E_RNA) where: Base-Base interactions energy: -37.055 where: short stacking energy: -37.055 Base-Backbone interact. energy: -1.181 local terms energy: -69.714945 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -8.016 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -103.300332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.300332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.300332 (E_RNA) where: Base-Base interactions energy: -51.497 where: short stacking energy: -35.654 Base-Backbone interact. energy: -0.209 local terms energy: -51.593546 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -322.560859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.560859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.560859 (E_RNA) where: Base-Base interactions energy: -214.429 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.073 local terms energy: -108.058917 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -29.149 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: 323 Temperature: 0.950000 Total energy: -301.040134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.040134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.040134 (E_RNA) where: Base-Base interactions energy: -189.398 where: short stacking energy: -88.185 Base-Backbone interact. energy: 0.252 local terms energy: -111.894320 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -303.881481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.881481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.881481 (E_RNA) where: Base-Base interactions energy: -199.821 where: short stacking energy: -94.781 Base-Backbone interact. energy: -0.005 local terms energy: -104.055673 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -25.635 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: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -292.175884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.175884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.175884 (E_RNA) where: Base-Base interactions energy: -199.102 where: short stacking energy: -94.754 Base-Backbone interact. energy: -0.041 local terms energy: -93.032901 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -244.470505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.470505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.470505 (E_RNA) where: Base-Base interactions energy: -153.901 where: short stacking energy: -72.621 Base-Backbone interact. energy: -2.045 local terms energy: -88.524670 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -9.674 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -259.097181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.097181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.097181 (E_RNA) where: Base-Base interactions energy: -162.015 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.551 local terms energy: -96.531447 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -19.479 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -223.814986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.814986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.814986 (E_RNA) where: Base-Base interactions energy: -143.887 where: short stacking energy: -69.484 Base-Backbone interact. energy: -0.062 local terms energy: -79.865567 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -6.996 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -122.223512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.223512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.223512 (E_RNA) where: Base-Base interactions energy: -56.725 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.203 local terms energy: -65.295748 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -2.574 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: 323 Temperature: 1.300000 Total energy: -116.527020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.527020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.527020 (E_RNA) where: Base-Base interactions energy: -41.250 where: short stacking energy: -34.295 Base-Backbone interact. energy: -0.181 local terms energy: -75.095355 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -1.190 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -99.577255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.577255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.577255 (E_RNA) where: Base-Base interactions energy: -35.515 where: short stacking energy: -34.394 Base-Backbone interact. energy: -0.232 local terms energy: -63.829571 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: 0.389 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -329.871073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.871073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.871073 (E_RNA) where: Base-Base interactions energy: -211.664 where: short stacking energy: -103.759 Base-Backbone interact. energy: -0.444 local terms energy: -117.762835 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -304.970559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.970559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.970559 (E_RNA) where: Base-Base interactions energy: -199.461 where: short stacking energy: -91.091 Base-Backbone interact. energy: -0.589 local terms energy: -104.920633 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -28.220 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: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -300.042739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.042739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.042739 (E_RNA) where: Base-Base interactions energy: -197.347 where: short stacking energy: -88.698 Base-Backbone interact. energy: -0.203 local terms energy: -102.492891 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -290.814815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.814815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.814815 (E_RNA) where: Base-Base interactions energy: -199.108 where: short stacking energy: -86.762 Base-Backbone interact. energy: -0.234 local terms energy: -91.473174 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -19.507 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -246.030437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.030437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.030437 (E_RNA) where: Base-Base interactions energy: -155.294 where: short stacking energy: -76.610 Base-Backbone interact. energy: -0.529 local terms energy: -90.207077 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -21.038 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -264.204221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.204221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.204221 (E_RNA) where: Base-Base interactions energy: -164.768 where: short stacking energy: -86.534 Base-Backbone interact. energy: 0.817 local terms energy: -100.252356 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -238.897131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.897131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.897131 (E_RNA) where: Base-Base interactions energy: -147.501 where: short stacking energy: -74.936 Base-Backbone interact. energy: -0.177 local terms energy: -91.218568 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -22.100 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: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -114.760657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.760657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.760657 (E_RNA) where: Base-Base interactions energy: -50.721 where: short stacking energy: -38.436 Base-Backbone interact. energy: -0.709 local terms energy: -63.330510 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -9.906 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -120.066649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.066649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.066649 (E_RNA) where: Base-Base interactions energy: -55.168 where: short stacking energy: -54.004 Base-Backbone interact. energy: 0.225 local terms energy: -65.123240 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -103.595069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.595069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.595069 (E_RNA) where: Base-Base interactions energy: -46.344 where: short stacking energy: -40.958 Base-Backbone interact. energy: -0.223 local terms energy: -57.027840 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -320.689777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.689777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.689777 (E_RNA) where: Base-Base interactions energy: -209.973 where: short stacking energy: -102.826 Base-Backbone interact. energy: -0.416 local terms energy: -110.300756 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -32.267 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: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -298.342686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.342686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.342686 (E_RNA) where: Base-Base interactions energy: -190.645 where: short stacking energy: -101.191 Base-Backbone interact. energy: -0.712 local terms energy: -106.985680 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -28.469 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: 325 Temperature: 1.000000 Total energy: -292.208606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.208606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.208606 (E_RNA) where: Base-Base interactions energy: -192.463 where: short stacking energy: -98.256 Base-Backbone interact. energy: -0.053 local terms energy: -99.692141 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -276.787938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.787938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.787938 (E_RNA) where: Base-Base interactions energy: -181.709 where: short stacking energy: -82.334 Base-Backbone interact. energy: -0.097 local terms energy: -94.982423 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -19.335 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -240.601570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.601570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.601570 (E_RNA) where: Base-Base interactions energy: -151.892 where: short stacking energy: -79.167 Base-Backbone interact. energy: -0.462 local terms energy: -88.247317 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -244.380071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.380071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.380071 (E_RNA) where: Base-Base interactions energy: -149.919 where: short stacking energy: -75.651 Base-Backbone interact. energy: -0.435 local terms energy: -94.026613 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -18.995 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -239.867505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.867505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.867505 (E_RNA) where: Base-Base interactions energy: -154.447 where: short stacking energy: -80.253 Base-Backbone interact. energy: -0.083 local terms energy: -85.338296 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -123.482841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.482841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.482841 (E_RNA) where: Base-Base interactions energy: -46.000 where: short stacking energy: -45.675 Base-Backbone interact. energy: -0.073 local terms energy: -77.410516 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -6.966 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: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -124.255730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.255730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.255730 (E_RNA) where: Base-Base interactions energy: -57.672 where: short stacking energy: -55.028 Base-Backbone interact. energy: 1.542 local terms energy: -68.125075 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -4.171 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: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -109.979048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.979048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.979048 (E_RNA) where: Base-Base interactions energy: -48.837 where: short stacking energy: -34.940 Base-Backbone interact. energy: 2.080 local terms energy: -63.222042 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -333.518135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.518135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.518135 (E_RNA) where: Base-Base interactions energy: -212.993 where: short stacking energy: -103.301 Base-Backbone interact. energy: -0.007 local terms energy: -120.518260 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -34.359 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -311.088850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.088850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.088850 (E_RNA) where: Base-Base interactions energy: -200.352 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.534 local terms energy: -110.202046 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -31.904 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: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -293.349858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.349858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.349858 (E_RNA) where: Base-Base interactions energy: -189.054 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.259 local terms energy: -104.037493 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -28.747 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -289.495154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.495154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.495154 (E_RNA) where: Base-Base interactions energy: -189.942 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.335 local terms energy: -99.218786 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -253.558904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.558904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.558904 (E_RNA) where: Base-Base interactions energy: -159.174 where: short stacking energy: -86.010 Base-Backbone interact. energy: -0.007 local terms energy: -94.377441 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -18.887 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -231.001806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.001806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.001806 (E_RNA) where: Base-Base interactions energy: -145.377 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.501 local terms energy: -85.123458 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.251 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -223.144181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.144181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.144181 (E_RNA) where: Base-Base interactions energy: -139.854 where: short stacking energy: -68.531 Base-Backbone interact. energy: -0.401 local terms energy: -82.889750 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -15.315 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: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -113.767008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.767008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.767008 (E_RNA) where: Base-Base interactions energy: -44.857 where: short stacking energy: -43.932 Base-Backbone interact. energy: -0.158 local terms energy: -68.752646 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -3.063 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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -131.330470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.330470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.330470 (E_RNA) where: Base-Base interactions energy: -69.370 where: short stacking energy: -31.333 Base-Backbone interact. energy: 0.416 local terms energy: -62.377137 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -101.871359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.871359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.871359 (E_RNA) where: Base-Base interactions energy: -42.339 where: short stacking energy: -21.703 Base-Backbone interact. energy: -0.361 local terms energy: -59.170821 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: 6.911 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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -337.945820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.945820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.945820 (E_RNA) where: Base-Base interactions energy: -220.196 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.950 local terms energy: -116.800195 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -309.689888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.689888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.689888 (E_RNA) where: Base-Base interactions energy: -205.466 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.056 local terms energy: -104.168404 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -300.654735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.654735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.654735 (E_RNA) where: Base-Base interactions energy: -205.952 where: short stacking energy: -99.534 Base-Backbone interact. energy: -0.432 local terms energy: -94.270411 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -288.756202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.756202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.756202 (E_RNA) where: Base-Base interactions energy: -190.981 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.533 local terms energy: -97.242171 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -20.747 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -259.500799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.500799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.500799 (E_RNA) where: Base-Base interactions energy: -161.420 where: short stacking energy: -89.754 Base-Backbone interact. energy: -0.021 local terms energy: -98.059968 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -26.785 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: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -234.932651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.932651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.932651 (E_RNA) where: Base-Base interactions energy: -149.923 where: short stacking energy: -72.646 Base-Backbone interact. energy: -0.328 local terms energy: -84.682057 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -219.939950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.939950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.939950 (E_RNA) where: Base-Base interactions energy: -135.736 where: short stacking energy: -65.469 Base-Backbone interact. energy: -0.106 local terms energy: -84.097733 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -15.917 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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -124.249789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.249789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.249789 (E_RNA) where: Base-Base interactions energy: -54.398 where: short stacking energy: -39.242 Base-Backbone interact. energy: -1.742 local terms energy: -68.109321 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -204.940823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.940823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.940823 (E_RNA) where: Base-Base interactions energy: -128.310 where: short stacking energy: -72.775 Base-Backbone interact. energy: -0.051 local terms energy: -76.579677 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -11.279 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -94.596281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.596281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.596281 (E_RNA) where: Base-Base interactions energy: -27.872 where: short stacking energy: -27.872 Base-Backbone interact. energy: 0.142 local terms energy: -66.866362 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -0.418 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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -337.262267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.262267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.262267 (E_RNA) where: Base-Base interactions energy: -222.762 where: short stacking energy: -99.815 Base-Backbone interact. energy: -0.012 local terms energy: -114.487848 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -313.281192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.281192 (E_RNA) where: Base-Base interactions energy: -204.967 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.216 local terms energy: -108.097980 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -29.022 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -303.691041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.691041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.691041 (E_RNA) where: Base-Base interactions energy: -199.962 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.973 local terms energy: -102.755765 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -13.032 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -287.432722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.432722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.432722 (E_RNA) where: Base-Base interactions energy: -197.186 where: short stacking energy: -98.644 Base-Backbone interact. energy: -0.727 local terms energy: -89.520094 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -11.976 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: 328 Temperature: 1.100000 Total energy: -252.352580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.352580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.352580 (E_RNA) where: Base-Base interactions energy: -153.029 where: short stacking energy: -75.012 Base-Backbone interact. energy: 0.338 local terms energy: -99.661921 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -14.242 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -225.832136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.832136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.832136 (E_RNA) where: Base-Base interactions energy: -136.446 where: short stacking energy: -65.674 Base-Backbone interact. energy: -1.025 local terms energy: -88.361041 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -223.137579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.137579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.137579 (E_RNA) where: Base-Base interactions energy: -145.855 where: short stacking energy: -61.904 Base-Backbone interact. energy: -0.265 local terms energy: -77.017611 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -12.709 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -119.907469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.907469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.907469 (E_RNA) where: Base-Base interactions energy: -48.909 where: short stacking energy: -45.872 Base-Backbone interact. energy: 0.865 local terms energy: -71.863516 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -12.940 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -177.761891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.761891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.761891 (E_RNA) where: Base-Base interactions energy: -106.456 where: short stacking energy: -59.602 Base-Backbone interact. energy: -0.199 local terms energy: -71.107039 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -104.695869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.695869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.695869 (E_RNA) where: Base-Base interactions energy: -44.275 where: short stacking energy: -39.925 Base-Backbone interact. energy: -0.254 local terms energy: -60.167205 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -1.398 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -338.056285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.056285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.056285 (E_RNA) where: Base-Base interactions energy: -223.797 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.283 local terms energy: -113.976324 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -31.172 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: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -316.133143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.133143 (E_RNA) where: Base-Base interactions energy: -198.611 where: short stacking energy: -95.232 Base-Backbone interact. energy: -0.004 local terms energy: -117.518671 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -30.149 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -302.978126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.978126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.978126 (E_RNA) where: Base-Base interactions energy: -190.401 where: short stacking energy: -97.625 Base-Backbone interact. energy: 0.853 local terms energy: -113.430788 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -260.229784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.229784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.229784 (E_RNA) where: Base-Base interactions energy: -164.749 where: short stacking energy: -79.562 Base-Backbone interact. energy: -0.542 local terms energy: -94.939065 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -16.465 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: 329 Temperature: 1.100000 Total energy: -252.805198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.805198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.805198 (E_RNA) where: Base-Base interactions energy: -164.735 where: short stacking energy: -89.487 Base-Backbone interact. energy: -0.650 local terms energy: -87.419556 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -226.611824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.611824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.611824 (E_RNA) where: Base-Base interactions energy: -145.903 where: short stacking energy: -68.354 Base-Backbone interact. energy: -0.981 local terms energy: -79.727658 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -16.066 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -244.553346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.553346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.553346 (E_RNA) where: Base-Base interactions energy: -151.260 where: short stacking energy: -70.161 Base-Backbone interact. energy: -0.698 local terms energy: -92.595531 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -14.056 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -224.325623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.325623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.325623 (E_RNA) where: Base-Base interactions energy: -138.615 where: short stacking energy: -69.394 Base-Backbone interact. energy: -0.844 local terms energy: -84.866050 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -132.219129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.219129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.219129 (E_RNA) where: Base-Base interactions energy: -57.308 where: short stacking energy: -52.680 Base-Backbone interact. energy: -0.340 local terms energy: -74.570992 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -98.987431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.987431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.987431 (E_RNA) where: Base-Base interactions energy: -46.533 where: short stacking energy: -39.235 Base-Backbone interact. energy: 0.101 local terms energy: -52.555550 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -6.634 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -299.597545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.597545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.597545 (E_RNA) where: Base-Base interactions energy: -199.534 where: short stacking energy: -94.813 Base-Backbone interact. energy: -0.077 local terms energy: -99.986355 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -27.358 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -323.861902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.861902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.861902 (E_RNA) where: Base-Base interactions energy: -226.730 where: short stacking energy: -98.475 Base-Backbone interact. energy: -0.433 local terms energy: -96.698412 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -27.565 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: 330 Temperature: 1.000000 Total energy: -293.313279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.313279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.313279 (E_RNA) where: Base-Base interactions energy: -191.333 where: short stacking energy: -90.426 Base-Backbone interact. energy: -0.298 local terms energy: -101.681787 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -26.423 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -287.350293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.350293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.350293 (E_RNA) where: Base-Base interactions energy: -187.602 where: short stacking energy: -87.186 Base-Backbone interact. energy: -0.323 local terms energy: -99.425482 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -248.123963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.123963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.123963 (E_RNA) where: Base-Base interactions energy: -155.906 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.775 local terms energy: -91.443149 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -18.344 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: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -244.013128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.013128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.013128 (E_RNA) where: Base-Base interactions energy: -162.930 where: short stacking energy: -82.990 Base-Backbone interact. energy: -0.123 local terms energy: -80.959853 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -9.264 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -231.024482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.024482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.024482 (E_RNA) where: Base-Base interactions energy: -146.518 where: short stacking energy: -59.580 Base-Backbone interact. energy: -0.361 local terms energy: -84.146272 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -15.551 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: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -227.343377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.343377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.343377 (E_RNA) where: Base-Base interactions energy: -136.487 where: short stacking energy: -66.957 Base-Backbone interact. energy: -0.375 local terms energy: -90.481207 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -11.786 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: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -123.831020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.831020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.831020 (E_RNA) where: Base-Base interactions energy: -59.433 where: short stacking energy: -41.109 Base-Backbone interact. energy: -0.364 local terms energy: -64.033445 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -13.480 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -99.413188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.413188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.413188 (E_RNA) where: Base-Base interactions energy: -32.531 where: short stacking energy: -32.531 Base-Backbone interact. energy: -0.523 local terms energy: -66.358674 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -2.675 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -323.198077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.198077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.198077 (E_RNA) where: Base-Base interactions energy: -211.116 where: short stacking energy: -102.217 Base-Backbone interact. energy: -1.058 local terms energy: -111.023790 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -322.952409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.952409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.952409 (E_RNA) where: Base-Base interactions energy: -211.843 where: short stacking energy: -104.636 Base-Backbone interact. energy: -0.219 local terms energy: -110.889719 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -29.945 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: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -298.861575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.861575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.861575 (E_RNA) where: Base-Base interactions energy: -192.119 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.303 local terms energy: -106.439300 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -28.746 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -294.560448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.560448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.560448 (E_RNA) where: Base-Base interactions energy: -191.219 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.032 local terms energy: -103.310206 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -27.966 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: 331 Temperature: 1.100000 Total energy: -245.907714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.907714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.907714 (E_RNA) where: Base-Base interactions energy: -155.506 where: short stacking energy: -75.990 Base-Backbone interact. energy: -1.158 local terms energy: -89.243659 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -244.685206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.685206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.685206 (E_RNA) where: Base-Base interactions energy: -149.287 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.139 local terms energy: -95.259225 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -233.021180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.021180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.021180 (E_RNA) where: Base-Base interactions energy: -147.874 where: short stacking energy: -83.679 Base-Backbone interact. energy: -1.133 local terms energy: -84.014050 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -8.398 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: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -224.144462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.144462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.144462 (E_RNA) where: Base-Base interactions energy: -145.125 where: short stacking energy: -74.882 Base-Backbone interact. energy: 2.511 local terms energy: -81.530310 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -19.740 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -114.815615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.815615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.815615 (E_RNA) where: Base-Base interactions energy: -53.796 where: short stacking energy: -41.314 Base-Backbone interact. energy: 0.144 local terms energy: -61.163293 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -10.026 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -109.527430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.527430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527430 (E_RNA) where: Base-Base interactions energy: -38.847 where: short stacking energy: -37.401 Base-Backbone interact. energy: -0.492 local terms energy: -70.188823 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -9.081 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -338.538707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.538707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.538707 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -101.501 Base-Backbone interact. energy: -0.289 local terms energy: -106.176476 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -319.684119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.684119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.684119 (E_RNA) where: Base-Base interactions energy: -210.743 where: short stacking energy: -100.611 Base-Backbone interact. energy: -0.214 local terms energy: -108.727512 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -287.813705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.813705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.813705 (E_RNA) where: Base-Base interactions energy: -180.687 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.727 local terms energy: -106.399619 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -26.379 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: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -296.538911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.538911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.538911 (E_RNA) where: Base-Base interactions energy: -199.455 where: short stacking energy: -85.497 Base-Backbone interact. energy: -0.079 local terms energy: -97.005287 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -256.988423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.988423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.988423 (E_RNA) where: Base-Base interactions energy: -162.703 where: short stacking energy: -82.125 Base-Backbone interact. energy: -0.160 local terms energy: -94.124909 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -22.010 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: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -233.711542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.711542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.711542 (E_RNA) where: Base-Base interactions energy: -148.135 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.117 local terms energy: -85.459545 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -9.588 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -225.625241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.625241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.625241 (E_RNA) where: Base-Base interactions energy: -138.560 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.125 local terms energy: -86.940480 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -12.874 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -227.152197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.152197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.152197 (E_RNA) where: Base-Base interactions energy: -148.016 where: short stacking energy: -65.150 Base-Backbone interact. energy: -0.592 local terms energy: -78.544919 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -13.335 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -111.074468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.074468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.074468 (E_RNA) where: Base-Base interactions energy: -43.981 where: short stacking energy: -40.610 Base-Backbone interact. energy: 1.735 local terms energy: -68.828725 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -10.789 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -91.480481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.480481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.480481 (E_RNA) where: Base-Base interactions energy: -47.345 where: short stacking energy: -31.249 Base-Backbone interact. energy: -0.080 local terms energy: -44.055400 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -1.813 tors. eta vs tors. theta energy: -1.492 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -331.771754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.771754 (E_RNA) where: Base-Base interactions energy: -219.970 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.363 local terms energy: -111.439274 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -306.665838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.665838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.665838 (E_RNA) where: Base-Base interactions energy: -201.683 where: short stacking energy: -100.350 Base-Backbone interact. energy: -0.001 local terms energy: -104.981426 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -27.310 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: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -293.253422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.253422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.253422 (E_RNA) where: Base-Base interactions energy: -190.653 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.413 local terms energy: -102.187557 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -28.004 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -288.525779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.525779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.525779 (E_RNA) where: Base-Base interactions energy: -195.630 where: short stacking energy: -88.956 Base-Backbone interact. energy: -0.488 local terms energy: -92.407636 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -244.683612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.683612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.683612 (E_RNA) where: Base-Base interactions energy: -149.729 where: short stacking energy: -72.811 Base-Backbone interact. energy: -0.165 local terms energy: -94.789055 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -239.319220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.319220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.319220 (E_RNA) where: Base-Base interactions energy: -139.990 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.708 local terms energy: -98.621396 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -220.622819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.622819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.622819 (E_RNA) where: Base-Base interactions energy: -138.773 where: short stacking energy: -67.820 Base-Backbone interact. energy: -0.009 local terms energy: -81.840992 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -14.373 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: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -232.622071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.622071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.622071 (E_RNA) where: Base-Base interactions energy: -142.895 where: short stacking energy: -73.239 Base-Backbone interact. energy: -0.020 local terms energy: -89.706410 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -17.506 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: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -113.140483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.140483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.140483 (E_RNA) where: Base-Base interactions energy: -46.062 where: short stacking energy: -43.280 Base-Backbone interact. energy: -0.128 local terms energy: -66.949965 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -9.284 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -98.837760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.837760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.837760 (E_RNA) where: Base-Base interactions energy: -33.977 where: short stacking energy: -32.374 Base-Backbone interact. energy: 0.301 local terms energy: -65.161319 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: 4.821 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -328.997082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.997082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.997082 (E_RNA) where: Base-Base interactions energy: -220.001 where: short stacking energy: -103.931 Base-Backbone interact. energy: -0.573 local terms energy: -108.423114 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -30.614 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -304.037414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.037414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.037414 (E_RNA) where: Base-Base interactions energy: -195.810 where: short stacking energy: -97.649 Base-Backbone interact. energy: -0.109 local terms energy: -108.118300 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -34.234 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -293.630876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.630876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.630876 (E_RNA) where: Base-Base interactions energy: -188.588 where: short stacking energy: -92.632 Base-Backbone interact. energy: -0.087 local terms energy: -104.955678 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -15.838 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -259.991089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.991089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.991089 (E_RNA) where: Base-Base interactions energy: -160.219 where: short stacking energy: -76.931 Base-Backbone interact. energy: -0.158 local terms energy: -99.613851 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -237.882105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.882105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.882105 (E_RNA) where: Base-Base interactions energy: -156.781 where: short stacking energy: -67.535 Base-Backbone interact. energy: -0.084 local terms energy: -81.016991 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -241.307854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.307854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.307854 (E_RNA) where: Base-Base interactions energy: -149.213 where: short stacking energy: -70.065 Base-Backbone interact. energy: -0.230 local terms energy: -91.865386 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -17.101 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -248.957353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.957353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.957353 (E_RNA) where: Base-Base interactions energy: -157.017 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.034 local terms energy: -91.906772 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -18.045 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -216.060074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.060074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.060074 (E_RNA) where: Base-Base interactions energy: -144.352 where: short stacking energy: -69.418 Base-Backbone interact. energy: -1.024 local terms energy: -70.684760 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -2.961 tors. eta vs tors. theta energy: -12.490 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: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -115.429708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.429708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.429708 (E_RNA) where: Base-Base interactions energy: -47.768 where: short stacking energy: -38.138 Base-Backbone interact. energy: -0.020 local terms energy: -67.641366 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: 0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -95.799000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.799000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.799000 (E_RNA) where: Base-Base interactions energy: -34.782 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.422 local terms energy: -60.595485 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -6.552 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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -337.981221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.981221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.981221 (E_RNA) where: Base-Base interactions energy: -221.549 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.794 local terms energy: -115.637658 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -30.876 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -320.834830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.834830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.834830 (E_RNA) where: Base-Base interactions energy: -211.356 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.781 local terms energy: -108.697452 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -302.635610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.635610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.635610 (E_RNA) where: Base-Base interactions energy: -200.263 where: short stacking energy: -95.416 Base-Backbone interact. energy: 0.318 local terms energy: -102.691470 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -23.988 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -257.272447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.272447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.272447 (E_RNA) where: Base-Base interactions energy: -167.712 where: short stacking energy: -85.234 Base-Backbone interact. energy: -0.034 local terms energy: -89.526324 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -14.953 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -260.875158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.875158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.875158 (E_RNA) where: Base-Base interactions energy: -177.168 where: short stacking energy: -84.124 Base-Backbone interact. energy: -0.030 local terms energy: -83.676666 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -13.758 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: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -246.404403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.404403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.404403 (E_RNA) where: Base-Base interactions energy: -158.031 where: short stacking energy: -67.430 Base-Backbone interact. energy: 1.580 local terms energy: -89.952911 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -15.993 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: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -230.836632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.836632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.836632 (E_RNA) where: Base-Base interactions energy: -147.469 where: short stacking energy: -59.447 Base-Backbone interact. energy: -0.159 local terms energy: -83.208971 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -15.555 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -223.859924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.859924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.859924 (E_RNA) where: Base-Base interactions energy: -139.761 where: short stacking energy: -64.935 Base-Backbone interact. energy: -0.973 local terms energy: -83.125746 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -15.253 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: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -108.572324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.572324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.572324 (E_RNA) where: Base-Base interactions energy: -35.312 where: short stacking energy: -35.312 Base-Backbone interact. energy: 0.173 local terms energy: -73.432599 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -0.827 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -95.830247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.830247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.830247 (E_RNA) where: Base-Base interactions energy: -37.918 where: short stacking energy: -37.918 Base-Backbone interact. energy: 0.153 local terms energy: -58.065112 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -333.046516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.046516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.046516 (E_RNA) where: Base-Base interactions energy: -226.651 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.018 local terms energy: -106.377737 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -311.977094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.977094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.977094 (E_RNA) where: Base-Base interactions energy: -202.739 where: short stacking energy: -98.003 Base-Backbone interact. energy: -0.018 local terms energy: -109.219835 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -32.205 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: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -296.739748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.739748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.739748 (E_RNA) where: Base-Base interactions energy: -195.520 where: short stacking energy: -91.902 Base-Backbone interact. energy: -0.047 local terms energy: -101.173015 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -14.140 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -276.799902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.799902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.799902 (E_RNA) where: Base-Base interactions energy: -182.371 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.042 local terms energy: -94.386241 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -269.118513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.118513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.118513 (E_RNA) where: Base-Base interactions energy: -176.770 where: short stacking energy: -85.716 Base-Backbone interact. energy: -0.009 local terms energy: -92.338856 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -19.487 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -239.612608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.612608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.612608 (E_RNA) where: Base-Base interactions energy: -148.430 where: short stacking energy: -75.548 Base-Backbone interact. energy: -0.162 local terms energy: -91.020652 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -232.445644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.445644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.445644 (E_RNA) where: Base-Base interactions energy: -153.231 where: short stacking energy: -67.791 Base-Backbone interact. energy: -0.055 local terms energy: -79.158951 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -14.241 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: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -249.031839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.031839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.031839 (E_RNA) where: Base-Base interactions energy: -154.403 where: short stacking energy: -79.004 Base-Backbone interact. energy: -1.400 local terms energy: -93.229143 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -111.672583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.672583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.672583 (E_RNA) where: Base-Base interactions energy: -41.654 where: short stacking energy: -33.859 Base-Backbone interact. energy: 0.054 local terms energy: -70.072063 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -101.625813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.625813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.625813 (E_RNA) where: Base-Base interactions energy: -36.274 where: short stacking energy: -36.274 Base-Backbone interact. energy: -1.551 local terms energy: -63.801348 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -334.759463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.759463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.759463 (E_RNA) where: Base-Base interactions energy: -221.878 where: short stacking energy: -109.640 Base-Backbone interact. energy: -0.297 local terms energy: -112.584641 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -307.625844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.625844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.625844 (E_RNA) where: Base-Base interactions energy: -205.942 where: short stacking energy: -98.944 Base-Backbone interact. energy: 0.313 local terms energy: -101.996152 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -289.542276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.542276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.542276 (E_RNA) where: Base-Base interactions energy: -187.789 where: short stacking energy: -81.746 Base-Backbone interact. energy: -0.243 local terms energy: -101.510298 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -15.950 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: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -285.759813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.759813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.759813 (E_RNA) where: Base-Base interactions energy: -192.429 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.005 local terms energy: -93.324991 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -16.187 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: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -260.186232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.186232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.186232 (E_RNA) where: Base-Base interactions energy: -158.100 where: short stacking energy: -82.834 Base-Backbone interact. energy: -1.018 local terms energy: -101.068248 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -16.457 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -229.857830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.857830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.857830 (E_RNA) where: Base-Base interactions energy: -148.542 where: short stacking energy: -64.870 Base-Backbone interact. energy: -0.189 local terms energy: -81.127100 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -15.956 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -234.502467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.502467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.502467 (E_RNA) where: Base-Base interactions energy: -158.851 where: short stacking energy: -77.082 Base-Backbone interact. energy: -1.447 local terms energy: -74.205042 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -246.014626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.014626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.014626 (E_RNA) where: Base-Base interactions energy: -149.072 where: short stacking energy: -73.572 Base-Backbone interact. energy: -0.003 local terms energy: -96.939254 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -18.236 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -99.361086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.361086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.361086 (E_RNA) where: Base-Base interactions energy: -46.224 where: short stacking energy: -43.808 Base-Backbone interact. energy: -0.436 local terms energy: -52.701391 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -3.135 tors. eta vs tors. theta energy: 0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -93.245441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.245441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.245441 (E_RNA) where: Base-Base interactions energy: -29.634 where: short stacking energy: -26.965 Base-Backbone interact. energy: -0.028 local terms energy: -63.583796 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: 4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -316.588298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.588298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.588298 (E_RNA) where: Base-Base interactions energy: -208.771 where: short stacking energy: -100.938 Base-Backbone interact. energy: -0.065 local terms energy: -107.752355 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -321.870790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.870790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.870790 (E_RNA) where: Base-Base interactions energy: -212.217 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.016 local terms energy: -109.638279 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -30.985 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -285.932055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.932055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.932055 (E_RNA) where: Base-Base interactions energy: -183.622 where: short stacking energy: -88.791 Base-Backbone interact. energy: -0.786 local terms energy: -101.524498 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -13.455 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -283.226866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.226866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.226866 (E_RNA) where: Base-Base interactions energy: -183.354 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.108 local terms energy: -99.764087 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -22.627 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: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -263.973820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.973820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.973820 (E_RNA) where: Base-Base interactions energy: -169.514 where: short stacking energy: -78.495 Base-Backbone interact. energy: -0.178 local terms energy: -94.282548 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -14.296 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -237.769428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.769428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.769428 (E_RNA) where: Base-Base interactions energy: -149.762 where: short stacking energy: -78.168 Base-Backbone interact. energy: -0.106 local terms energy: -87.901025 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -19.850 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: 338 Temperature: 1.200000 Total energy: -227.298028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.298028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.298028 (E_RNA) where: Base-Base interactions energy: -142.187 where: short stacking energy: -76.350 Base-Backbone interact. energy: -0.107 local terms energy: -85.004652 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -17.879 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -206.383353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.383353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.383353 (E_RNA) where: Base-Base interactions energy: -127.037 where: short stacking energy: -58.138 Base-Backbone interact. energy: -0.015 local terms energy: -79.330830 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -10.450 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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -102.244635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.244635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.244635 (E_RNA) where: Base-Base interactions energy: -42.334 where: short stacking energy: -37.561 Base-Backbone interact. energy: -0.681 local terms energy: -59.230379 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -111.355474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.355474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.355474 (E_RNA) where: Base-Base interactions energy: -42.983 where: short stacking energy: -42.983 Base-Backbone interact. energy: -0.157 local terms energy: -68.215922 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -9.093 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -313.658120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.658120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.658120 (E_RNA) where: Base-Base interactions energy: -206.976 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.070 local terms energy: -106.612192 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -26.530 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: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -328.632091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.632091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.632091 (E_RNA) where: Base-Base interactions energy: -214.252 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.393 local terms energy: -113.986591 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -32.141 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -274.313900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.313900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.313900 (E_RNA) where: Base-Base interactions energy: -180.274 where: short stacking energy: -87.548 Base-Backbone interact. energy: -0.664 local terms energy: -93.375787 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -269.450920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.450920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.450920 (E_RNA) where: Base-Base interactions energy: -172.328 where: short stacking energy: -93.512 Base-Backbone interact. energy: -0.006 local terms energy: -97.117753 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -27.145 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -276.192745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.192745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.192745 (E_RNA) where: Base-Base interactions energy: -186.252 where: short stacking energy: -90.673 Base-Backbone interact. energy: -0.021 local terms energy: -89.920109 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -27.962 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -243.167646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.167646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.167646 (E_RNA) where: Base-Base interactions energy: -151.882 where: short stacking energy: -87.203 Base-Backbone interact. energy: -1.248 local terms energy: -90.036850 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -11.709 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -234.744148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.744148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.744148 (E_RNA) where: Base-Base interactions energy: -145.233 where: short stacking energy: -69.620 Base-Backbone interact. energy: -0.240 local terms energy: -89.271466 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -16.157 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -129.564557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.564557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.564557 (E_RNA) where: Base-Base interactions energy: -69.529 where: short stacking energy: -49.084 Base-Backbone interact. energy: -0.198 local terms energy: -59.837080 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -5.742 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: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -104.513913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.513913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.513913 (E_RNA) where: Base-Base interactions energy: -45.451 where: short stacking energy: -41.098 Base-Backbone interact. energy: 0.268 local terms energy: -59.331611 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -4.920 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -5.451 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -106.213625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.213625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.213625 (E_RNA) where: Base-Base interactions energy: -38.757 where: short stacking energy: -34.248 Base-Backbone interact. energy: 2.700 local terms energy: -70.156670 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -334.894826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.894826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.894826 (E_RNA) where: Base-Base interactions energy: -220.532 where: short stacking energy: -104.468 Base-Backbone interact. energy: -0.651 local terms energy: -113.711509 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -298.642299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.642299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.642299 (E_RNA) where: Base-Base interactions energy: -194.842 where: short stacking energy: -81.719 Base-Backbone interact. energy: -0.370 local terms energy: -103.430515 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -19.168 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: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -274.893374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.893374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.893374 (E_RNA) where: Base-Base interactions energy: -175.197 where: short stacking energy: -87.089 Base-Backbone interact. energy: -1.182 local terms energy: -98.514832 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -272.246222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.246222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.246222 (E_RNA) where: Base-Base interactions energy: -169.821 where: short stacking energy: -79.246 Base-Backbone interact. energy: -0.346 local terms energy: -102.079998 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -25.167 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -247.178179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.178179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.178179 (E_RNA) where: Base-Base interactions energy: -154.651 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.117 local terms energy: -92.409678 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -23.348 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: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -249.811428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.811428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.811428 (E_RNA) where: Base-Base interactions energy: -168.425 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.153 local terms energy: -81.233436 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -246.573726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.573726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.573726 (E_RNA) where: Base-Base interactions energy: -145.761 where: short stacking energy: -76.593 Base-Backbone interact. energy: -1.870 local terms energy: -98.942402 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -24.985 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: 340 Temperature: 1.250000 Total energy: -115.468873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.468873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.468873 (E_RNA) where: Base-Base interactions energy: -44.957 where: short stacking energy: -26.703 Base-Backbone interact. energy: 1.882 local terms energy: -72.393928 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -3.638 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -110.108183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.108183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.108183 (E_RNA) where: Base-Base interactions energy: -43.674 where: short stacking energy: -37.122 Base-Backbone interact. energy: -0.255 local terms energy: -66.179022 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -1.255 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: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -102.745202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.745202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.745202 (E_RNA) where: Base-Base interactions energy: -43.645 where: short stacking energy: -24.315 Base-Backbone interact. energy: -1.262 local terms energy: -57.838089 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -12.097 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -335.994085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.994085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.994085 (E_RNA) where: Base-Base interactions energy: -218.070 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.837 local terms energy: -117.087425 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -33.766 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -276.597179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.597179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.597179 (E_RNA) where: Base-Base interactions energy: -174.462 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.033 local terms energy: -102.101734 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -23.993 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -303.638304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.638304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.638304 (E_RNA) where: Base-Base interactions energy: -199.240 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.215 local terms energy: -104.183072 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -33.943 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: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -261.296573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.296573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.296573 (E_RNA) where: Base-Base interactions energy: -167.751 where: short stacking energy: -82.975 Base-Backbone interact. energy: -0.270 local terms energy: -93.275632 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -24.162 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -255.792422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.792422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.792422 (E_RNA) where: Base-Base interactions energy: -159.666 where: short stacking energy: -75.708 Base-Backbone interact. energy: -0.431 local terms energy: -95.695350 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.644 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -246.821544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.821544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.821544 (E_RNA) where: Base-Base interactions energy: -161.892 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.037 local terms energy: -84.892333 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -261.305998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.305998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.305998 (E_RNA) where: Base-Base interactions energy: -178.212 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.188 local terms energy: -82.906369 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -19.331 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: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -128.211282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.211282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.211282 (E_RNA) where: Base-Base interactions energy: -63.490 where: short stacking energy: -50.123 Base-Backbone interact. energy: -0.500 local terms energy: -64.221158 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -7.559 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -117.630777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.630777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.630777 (E_RNA) where: Base-Base interactions energy: -42.934 where: short stacking energy: -37.155 Base-Backbone interact. energy: -0.482 local terms energy: -74.215246 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -110.294652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.294652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.294652 (E_RNA) where: Base-Base interactions energy: -37.879 where: short stacking energy: -21.504 Base-Backbone interact. energy: -0.453 local terms energy: -71.962924 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: 1.720 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -344.969163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.969163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.969163 (E_RNA) where: Base-Base interactions energy: -233.445 where: short stacking energy: -98.357 Base-Backbone interact. energy: -0.193 local terms energy: -111.331288 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -27.961 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: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -264.845478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.845478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.845478 (E_RNA) where: Base-Base interactions energy: -168.034 where: short stacking energy: -79.637 Base-Backbone interact. energy: -0.074 local terms energy: -96.738272 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -19.512 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -297.353393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.353393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.353393 (E_RNA) where: Base-Base interactions energy: -193.531 where: short stacking energy: -92.894 Base-Backbone interact. energy: -0.632 local terms energy: -103.191180 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -28.956 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: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -269.518136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.518136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.518136 (E_RNA) where: Base-Base interactions energy: -172.953 where: short stacking energy: -83.215 Base-Backbone interact. energy: -0.067 local terms energy: -96.497903 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -18.936 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: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -250.729818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.729818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.729818 (E_RNA) where: Base-Base interactions energy: -158.794 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.101 local terms energy: -91.835093 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -246.602814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.602814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.602814 (E_RNA) where: Base-Base interactions energy: -148.348 where: short stacking energy: -67.811 Base-Backbone interact. energy: -1.096 local terms energy: -97.159085 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -16.777 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -252.212579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.212579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.212579 (E_RNA) where: Base-Base interactions energy: -153.382 where: short stacking energy: -70.076 Base-Backbone interact. energy: -0.176 local terms energy: -98.655013 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -25.899 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -114.368590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.368590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.368590 (E_RNA) where: Base-Base interactions energy: -49.366 where: short stacking energy: -37.447 Base-Backbone interact. energy: -0.138 local terms energy: -64.864707 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: 1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -112.876617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.876617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.876617 (E_RNA) where: Base-Base interactions energy: -54.699 where: short stacking energy: -21.370 Base-Backbone interact. energy: 0.367 local terms energy: -58.544692 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: 3.377 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -94.945470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.945470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.945470 (E_RNA) where: Base-Base interactions energy: -33.615 where: short stacking energy: -28.907 Base-Backbone interact. energy: -1.709 local terms energy: -59.620885 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -0.994 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -336.552551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.552551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.552551 (E_RNA) where: Base-Base interactions energy: -224.069 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.138 local terms energy: -112.345415 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -29.764 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: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -296.812923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.812923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.812923 (E_RNA) where: Base-Base interactions energy: -194.731 where: short stacking energy: -96.966 Base-Backbone interact. energy: 1.196 local terms energy: -103.277792 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -28.539 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: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -269.402303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.402303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.402303 (E_RNA) where: Base-Base interactions energy: -171.008 where: short stacking energy: -91.364 Base-Backbone interact. energy: -0.584 local terms energy: -97.810014 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -11.675 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: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -284.987979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.987979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.987979 (E_RNA) where: Base-Base interactions energy: -186.490 where: short stacking energy: -82.602 Base-Backbone interact. energy: -1.056 local terms energy: -97.441616 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -22.923 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -252.142100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.142100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.142100 (E_RNA) where: Base-Base interactions energy: -162.077 where: short stacking energy: -74.219 Base-Backbone interact. energy: -0.291 local terms energy: -89.773426 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -10.449 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -243.001521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.001521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.001521 (E_RNA) where: Base-Base interactions energy: -157.934 where: short stacking energy: -72.733 Base-Backbone interact. energy: 0.065 local terms energy: -85.132990 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -12.580 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -231.787384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.787384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.787384 (E_RNA) where: Base-Base interactions energy: -144.093 where: short stacking energy: -68.821 Base-Backbone interact. energy: -0.497 local terms energy: -87.197029 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -118.790153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.790153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.790153 (E_RNA) where: Base-Base interactions energy: -45.562 where: short stacking energy: -42.007 Base-Backbone interact. energy: -0.253 local terms energy: -72.974441 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -12.340 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: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -112.825377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.825377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.825377 (E_RNA) where: Base-Base interactions energy: -53.699 where: short stacking energy: -37.509 Base-Backbone interact. energy: 0.818 local terms energy: -59.944206 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -9.119 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: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -92.713748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.713748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.713748 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -34.878 Base-Backbone interact. energy: 1.936 local terms energy: -59.771837 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: 1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -338.700589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.700589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.700589 (E_RNA) where: Base-Base interactions energy: -228.879 where: short stacking energy: -97.700 Base-Backbone interact. energy: 1.373 local terms energy: -111.193770 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -31.515 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -310.515723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.515723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.515723 (E_RNA) where: Base-Base interactions energy: -202.874 where: short stacking energy: -97.087 Base-Backbone interact. energy: 0.191 local terms energy: -107.833213 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -296.664745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.664745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.664745 (E_RNA) where: Base-Base interactions energy: -195.356 where: short stacking energy: -94.654 Base-Backbone interact. energy: -0.382 local terms energy: -100.926308 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -29.843 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -246.865936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.865936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.865936 (E_RNA) where: Base-Base interactions energy: -163.079 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.136 local terms energy: -83.650585 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -14.347 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: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -260.496207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.496207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.496207 (E_RNA) where: Base-Base interactions energy: -164.307 where: short stacking energy: -81.570 Base-Backbone interact. energy: 1.019 local terms energy: -97.208889 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -25.261 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -244.617370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.617370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.617370 (E_RNA) where: Base-Base interactions energy: -159.422 where: short stacking energy: -71.509 Base-Backbone interact. energy: -0.982 local terms energy: -84.213117 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -15.215 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -124.083475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.083475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.083475 (E_RNA) where: Base-Base interactions energy: -57.736 where: short stacking energy: -48.897 Base-Backbone interact. energy: -0.196 local terms energy: -66.150773 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -7.315 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -217.648050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.648050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.648050 (E_RNA) where: Base-Base interactions energy: -135.706 where: short stacking energy: -66.066 Base-Backbone interact. energy: 3.986 local terms energy: -85.927529 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -103.445389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.445389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.445389 (E_RNA) where: Base-Base interactions energy: -31.332 where: short stacking energy: -25.298 Base-Backbone interact. energy: -0.272 local terms energy: -71.840805 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -4.305 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: 344 Temperature: 1.350000 Total energy: -104.814762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.814762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.814762 (E_RNA) where: Base-Base interactions energy: -35.260 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.395 local terms energy: -69.159384 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -6.284 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: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -343.832437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.832437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.832437 (E_RNA) where: Base-Base interactions energy: -231.503 where: short stacking energy: -96.359 Base-Backbone interact. energy: -0.584 local terms energy: -111.745463 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -305.722588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.722588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.722588 (E_RNA) where: Base-Base interactions energy: -192.188 where: short stacking energy: -88.409 Base-Backbone interact. energy: -1.273 local terms energy: -112.260936 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -29.358 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -299.531335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.531335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.531335 (E_RNA) where: Base-Base interactions energy: -191.997 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.670 local terms energy: -106.864481 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -26.880 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -271.055274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.055274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.055274 (E_RNA) where: Base-Base interactions energy: -166.661 where: short stacking energy: -82.822 Base-Backbone interact. energy: -0.302 local terms energy: -104.092418 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -15.924 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -252.018769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.018769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.018769 (E_RNA) where: Base-Base interactions energy: -165.619 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.347 local terms energy: -86.052654 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -13.971 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -236.068151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.068151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.068151 (E_RNA) where: Base-Base interactions energy: -147.855 where: short stacking energy: -67.835 Base-Backbone interact. energy: 0.345 local terms energy: -88.557957 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -11.599 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: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -123.959656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.959656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.959656 (E_RNA) where: Base-Base interactions energy: -55.450 where: short stacking energy: -48.610 Base-Backbone interact. energy: -1.259 local terms energy: -67.250644 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -6.862 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -218.263411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.263411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.263411 (E_RNA) where: Base-Base interactions energy: -137.889 where: short stacking energy: -67.892 Base-Backbone interact. energy: -0.538 local terms energy: -79.836164 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -17.837 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -104.139501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.139501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.139501 (E_RNA) where: Base-Base interactions energy: -37.155 where: short stacking energy: -29.251 Base-Backbone interact. energy: 0.471 local terms energy: -67.456013 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -101.031148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.031148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.031148 (E_RNA) where: Base-Base interactions energy: -36.958 where: short stacking energy: -36.740 Base-Backbone interact. energy: 1.054 local terms energy: -65.126656 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -2.804 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -310.331520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.331520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.331520 (E_RNA) where: Base-Base interactions energy: -206.049 where: short stacking energy: -89.550 Base-Backbone interact. energy: -0.406 local terms energy: -103.876769 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -336.167867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.167867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.167867 (E_RNA) where: Base-Base interactions energy: -228.721 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.002 local terms energy: -107.444735 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -30.491 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -297.009643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.009643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.009643 (E_RNA) where: Base-Base interactions energy: -194.228 where: short stacking energy: -96.821 Base-Backbone interact. energy: -0.072 local terms energy: -102.709678 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -262.147604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.147604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.147604 (E_RNA) where: Base-Base interactions energy: -171.968 where: short stacking energy: -90.028 Base-Backbone interact. energy: -1.066 local terms energy: -89.113947 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -263.714261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.714261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.714261 (E_RNA) where: Base-Base interactions energy: -169.412 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.380 local terms energy: -93.922207 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -21.431 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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -247.261778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.261778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.261778 (E_RNA) where: Base-Base interactions energy: -157.346 where: short stacking energy: -69.352 Base-Backbone interact. energy: 0.156 local terms energy: -90.071775 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -16.435 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -235.000327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.000327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.000327 (E_RNA) where: Base-Base interactions energy: -147.494 where: short stacking energy: -70.135 Base-Backbone interact. energy: -0.006 local terms energy: -87.500331 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -12.611 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: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -116.498073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.498073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.498073 (E_RNA) where: Base-Base interactions energy: -50.940 where: short stacking energy: -36.571 Base-Backbone interact. energy: -0.353 local terms energy: -65.205315 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -2.951 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -120.155565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.155565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.155565 (E_RNA) where: Base-Base interactions energy: -49.087 where: short stacking energy: -49.087 Base-Backbone interact. energy: -0.151 local terms energy: -70.917870 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -4.974 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: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -115.007368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.007368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.007368 (E_RNA) where: Base-Base interactions energy: -39.557 where: short stacking energy: -39.557 Base-Backbone interact. energy: -0.110 local terms energy: -75.340323 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -7.124 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -310.502006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.502006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.502006 (E_RNA) where: Base-Base interactions energy: -199.233 where: short stacking energy: -96.028 Base-Backbone interact. energy: -0.633 local terms energy: -110.635544 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -344.372326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.372326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.372326 (E_RNA) where: Base-Base interactions energy: -236.372 where: short stacking energy: -95.116 Base-Backbone interact. energy: -0.014 local terms energy: -107.986160 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -32.240 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -303.965803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.965803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.965803 (E_RNA) where: Base-Base interactions energy: -202.696 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.584 local terms energy: -100.685548 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -29.217 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: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -284.191385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.191385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.191385 (E_RNA) where: Base-Base interactions energy: -182.111 where: short stacking energy: -84.719 Base-Backbone interact. energy: -2.891 local terms energy: -99.189392 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -26.203 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -251.367475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.367475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.367475 (E_RNA) where: Base-Base interactions energy: -164.119 where: short stacking energy: -85.126 Base-Backbone interact. energy: 4.914 local terms energy: -92.162016 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -239.256134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.256134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.256134 (E_RNA) where: Base-Base interactions energy: -160.339 where: short stacking energy: -70.872 Base-Backbone interact. energy: -1.842 local terms energy: -77.075033 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -12.950 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -241.574918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.574918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.574918 (E_RNA) where: Base-Base interactions energy: -147.016 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.122 local terms energy: -94.436990 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -19.566 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: 347 Temperature: 1.250000 Total energy: -116.826071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.826071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.826071 (E_RNA) where: Base-Base interactions energy: -53.311 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.412 local terms energy: -63.103151 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: 3.572 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: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -100.960902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.960902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.960902 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -30.271 Base-Backbone interact. energy: 0.912 local terms energy: -59.998855 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: 6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -102.032937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.032937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.032937 (E_RNA) where: Base-Base interactions energy: -23.248 where: short stacking energy: -23.248 Base-Backbone interact. energy: -0.346 local terms energy: -78.438796 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -5.913 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -341.744358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.744358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.744358 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -104.788 Base-Backbone interact. energy: -0.513 local terms energy: -110.533518 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -28.616 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: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -308.849391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.849391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.849391 (E_RNA) where: Base-Base interactions energy: -208.695 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.048 local terms energy: -100.106212 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -30.508 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: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -288.669150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.669150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.669150 (E_RNA) where: Base-Base interactions energy: -195.474 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.097 local terms energy: -93.098563 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -28.434 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -299.440806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.440806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.440806 (E_RNA) where: Base-Base interactions energy: -201.520 where: short stacking energy: -86.347 Base-Backbone interact. energy: -0.009 local terms energy: -97.912056 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -25.953 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -246.402538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.402538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.402538 (E_RNA) where: Base-Base interactions energy: -146.966 where: short stacking energy: -67.339 Base-Backbone interact. energy: -0.153 local terms energy: -99.283769 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -235.938412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.938412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.938412 (E_RNA) where: Base-Base interactions energy: -146.783 where: short stacking energy: -74.472 Base-Backbone interact. energy: -0.632 local terms energy: -88.523775 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -14.449 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -232.326475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.326475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.326475 (E_RNA) where: Base-Base interactions energy: -139.423 where: short stacking energy: -63.551 Base-Backbone interact. energy: -0.189 local terms energy: -92.714440 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -13.704 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -116.735059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.735059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.735059 (E_RNA) where: Base-Base interactions energy: -41.922 where: short stacking energy: -36.194 Base-Backbone interact. energy: -0.100 local terms energy: -74.713211 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -5.076 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -124.130168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.130168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.130168 (E_RNA) where: Base-Base interactions energy: -47.882 where: short stacking energy: -47.882 Base-Backbone interact. energy: -0.004 local terms energy: -76.244384 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -96.513880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.513880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.513880 (E_RNA) where: Base-Base interactions energy: -31.032 where: short stacking energy: -19.523 Base-Backbone interact. energy: 0.100 local terms energy: -65.581182 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -334.181769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.181769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.181769 (E_RNA) where: Base-Base interactions energy: -225.915 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.297 local terms energy: -107.969375 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -29.795 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: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -303.135588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.135588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.135588 (E_RNA) where: Base-Base interactions energy: -194.989 where: short stacking energy: -93.762 Base-Backbone interact. energy: -1.253 local terms energy: -106.893034 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -26.111 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -304.846896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.846896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.846896 (E_RNA) where: Base-Base interactions energy: -193.177 where: short stacking energy: -91.777 Base-Backbone interact. energy: -0.199 local terms energy: -111.471174 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -31.956 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -293.864841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.864841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.864841 (E_RNA) where: Base-Base interactions energy: -200.688 where: short stacking energy: -91.825 Base-Backbone interact. energy: -0.077 local terms energy: -93.100515 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -28.362 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -241.397217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.397217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.397217 (E_RNA) where: Base-Base interactions energy: -159.035 where: short stacking energy: -75.167 Base-Backbone interact. energy: 2.787 local terms energy: -85.148726 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -223.390503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.390503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.390503 (E_RNA) where: Base-Base interactions energy: -144.341 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.266 local terms energy: -78.783230 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -16.015 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: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -240.212888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.212888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.212888 (E_RNA) where: Base-Base interactions energy: -150.725 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.337 local terms energy: -89.151032 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -111.089651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.089651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.089651 (E_RNA) where: Base-Base interactions energy: -40.717 where: short stacking energy: -40.717 Base-Backbone interact. energy: 2.660 local terms energy: -73.032947 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -3.517 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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -102.056145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.056145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.056145 (E_RNA) where: Base-Base interactions energy: -28.307 where: short stacking energy: -22.073 Base-Backbone interact. energy: 0.434 local terms energy: -74.183416 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: 2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -98.774711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.774711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.774711 (E_RNA) where: Base-Base interactions energy: -39.848 where: short stacking energy: -33.366 Base-Backbone interact. energy: 2.249 local terms energy: -61.175924 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -9.940 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -334.320385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.320385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.320385 (E_RNA) where: Base-Base interactions energy: -229.367 where: short stacking energy: -101.200 Base-Backbone interact. energy: -0.168 local terms energy: -104.784715 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -288.304912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.304912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.304912 (E_RNA) where: Base-Base interactions energy: -192.282 where: short stacking energy: -85.949 Base-Backbone interact. energy: -0.354 local terms energy: -95.669820 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -21.359 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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -286.772184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.772184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.772184 (E_RNA) where: Base-Base interactions energy: -190.431 where: short stacking energy: -79.673 Base-Backbone interact. energy: -1.022 local terms energy: -95.318911 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -23.841 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -291.033940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.033940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.033940 (E_RNA) where: Base-Base interactions energy: -194.819 where: short stacking energy: -84.705 Base-Backbone interact. energy: -0.496 local terms energy: -95.719460 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -27.368 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -256.888277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.888277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.888277 (E_RNA) where: Base-Base interactions energy: -159.724 where: short stacking energy: -82.666 Base-Backbone interact. energy: 0.426 local terms energy: -97.590568 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -15.062 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: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -238.543370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.543370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.543370 (E_RNA) where: Base-Base interactions energy: -151.349 where: short stacking energy: -74.909 Base-Backbone interact. energy: -0.117 local terms energy: -87.077898 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -18.051 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -226.408756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.408756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.408756 (E_RNA) where: Base-Base interactions energy: -148.013 where: short stacking energy: -70.632 Base-Backbone interact. energy: -0.692 local terms energy: -77.704128 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -107.224583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.224583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.224583 (E_RNA) where: Base-Base interactions energy: -42.811 where: short stacking energy: -41.432 Base-Backbone interact. energy: -1.194 local terms energy: -63.219352 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -9.432 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -4.381 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: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -143.520252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.520252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.520252 (E_RNA) where: Base-Base interactions energy: -75.543 where: short stacking energy: -52.810 Base-Backbone interact. energy: 0.306 local terms energy: -68.283840 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -9.385 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -108.708673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.708673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.708673 (E_RNA) where: Base-Base interactions energy: -39.679 where: short stacking energy: -36.275 Base-Backbone interact. energy: 0.166 local terms energy: -69.195882 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -4.303 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -319.632560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.632560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.632560 (E_RNA) where: Base-Base interactions energy: -212.055 where: short stacking energy: -101.465 Base-Backbone interact. energy: -0.053 local terms energy: -107.524999 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -29.673 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: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -294.702138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.702138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.702138 (E_RNA) where: Base-Base interactions energy: -189.154 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.640 local terms energy: -104.907895 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -284.705295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.705295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.705295 (E_RNA) where: Base-Base interactions energy: -193.691 where: short stacking energy: -84.875 Base-Backbone interact. energy: -0.592 local terms energy: -90.421896 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -251.925905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.925905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.925905 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -82.347 Base-Backbone interact. energy: 0.203 local terms energy: -92.382680 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -277.059526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.059526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.059526 (E_RNA) where: Base-Base interactions energy: -177.134 where: short stacking energy: -83.781 Base-Backbone interact. energy: -1.501 local terms energy: -98.425354 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -24.690 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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -257.131825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.131825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.131825 (E_RNA) where: Base-Base interactions energy: -164.734 where: short stacking energy: -79.103 Base-Backbone interact. energy: -0.734 local terms energy: -91.663673 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -19.307 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -232.676642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.676642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.676642 (E_RNA) where: Base-Base interactions energy: -146.990 where: short stacking energy: -73.502 Base-Backbone interact. energy: -0.976 local terms energy: -84.710634 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -14.802 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -129.953344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.953344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.953344 (E_RNA) where: Base-Base interactions energy: -60.504 where: short stacking energy: -35.983 Base-Backbone interact. energy: -0.472 local terms energy: -68.977416 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -113.283994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.283994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.283994 (E_RNA) where: Base-Base interactions energy: -38.530 where: short stacking energy: -36.323 Base-Backbone interact. energy: -0.373 local terms energy: -74.381190 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -100.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.639982 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -23.382 Base-Backbone interact. energy: -0.470 local terms energy: -68.520936 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: 2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -307.716294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.716294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.716294 (E_RNA) where: Base-Base interactions energy: -200.661 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.347 local terms energy: -106.708230 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -26.975 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -324.101422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.101422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.101422 (E_RNA) where: Base-Base interactions energy: -217.311 where: short stacking energy: -96.394 Base-Backbone interact. energy: -0.311 local terms energy: -106.479948 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -12.631 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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -291.041125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.041125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.041125 (E_RNA) where: Base-Base interactions energy: -185.243 where: short stacking energy: -87.235 Base-Backbone interact. energy: -0.533 local terms energy: -105.265199 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -29.471 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -279.623351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.623351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.623351 (E_RNA) where: Base-Base interactions energy: -173.173 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.111 local terms energy: -106.339224 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -278.504786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.504786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.504786 (E_RNA) where: Base-Base interactions energy: -182.076 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.084 local terms energy: -96.344885 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -10.994 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: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -240.262856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.262856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.262856 (E_RNA) where: Base-Base interactions energy: -152.701 where: short stacking energy: -69.561 Base-Backbone interact. energy: -1.030 local terms energy: -86.532168 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -13.562 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: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -217.191375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.191375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.191375 (E_RNA) where: Base-Base interactions energy: -137.750 where: short stacking energy: -66.506 Base-Backbone interact. energy: -0.003 local terms energy: -79.438216 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -15.161 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -111.379786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.379786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.379786 (E_RNA) where: Base-Base interactions energy: -52.127 where: short stacking energy: -43.222 Base-Backbone interact. energy: -0.363 local terms energy: -58.890324 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: 3.609 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: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -114.761515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.761515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.761515 (E_RNA) where: Base-Base interactions energy: -47.194 where: short stacking energy: -47.294 Base-Backbone interact. energy: 2.204 local terms energy: -69.772093 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -103.298453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.298453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.298453 (E_RNA) where: Base-Base interactions energy: -31.304 where: short stacking energy: -29.314 Base-Backbone interact. energy: 0.198 local terms energy: -72.193265 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -300.036944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.036944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.036944 (E_RNA) where: Base-Base interactions energy: -192.452 where: short stacking energy: -92.739 Base-Backbone interact. energy: 0.044 local terms energy: -107.628892 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -27.490 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -321.529462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.529462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.529462 (E_RNA) where: Base-Base interactions energy: -219.259 where: short stacking energy: -105.437 Base-Backbone interact. energy: 0.119 local terms energy: -102.389620 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -289.327773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.327773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.327773 (E_RNA) where: Base-Base interactions energy: -189.483 where: short stacking energy: -89.011 Base-Backbone interact. energy: -1.095 local terms energy: -98.749643 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -25.674 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -262.086572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.086572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.086572 (E_RNA) where: Base-Base interactions energy: -164.743 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.771 local terms energy: -96.572667 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -17.032 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -265.478810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.478810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.478810 (E_RNA) where: Base-Base interactions energy: -173.218 where: short stacking energy: -79.243 Base-Backbone interact. energy: -0.207 local terms energy: -92.054168 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -12.084 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: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -236.561259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.561259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.561259 (E_RNA) where: Base-Base interactions energy: -155.552 where: short stacking energy: -72.965 Base-Backbone interact. energy: 1.014 local terms energy: -82.022786 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -18.602 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: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -226.933900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.933900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.933900 (E_RNA) where: Base-Base interactions energy: -152.144 where: short stacking energy: -76.256 Base-Backbone interact. energy: 2.860 local terms energy: -77.650237 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -120.068849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.068849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.068849 (E_RNA) where: Base-Base interactions energy: -43.267 where: short stacking energy: -42.975 Base-Backbone interact. energy: -0.584 local terms energy: -76.217843 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -6.077 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -123.792393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.792393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.792393 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -33.946 Base-Backbone interact. energy: -0.634 local terms energy: -60.929409 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: 0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -106.288328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.288328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.288328 (E_RNA) where: Base-Base interactions energy: -52.746 where: short stacking energy: -36.736 Base-Backbone interact. energy: 3.891 local terms energy: -57.433657 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: 2.081 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -328.888341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.888341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.888341 (E_RNA) where: Base-Base interactions energy: -218.530 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.606 local terms energy: -109.752028 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -15.883 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: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -298.020377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.020377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.020377 (E_RNA) where: Base-Base interactions energy: -194.805 where: short stacking energy: -98.624 Base-Backbone interact. energy: 0.365 local terms energy: -103.580017 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -29.760 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: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -297.525540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.525540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.525540 (E_RNA) where: Base-Base interactions energy: -192.149 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.098 local terms energy: -105.278899 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -28.131 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -260.491393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.491393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.491393 (E_RNA) where: Base-Base interactions energy: -163.873 where: short stacking energy: -70.545 Base-Backbone interact. energy: -0.405 local terms energy: -96.213020 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -276.105815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.105815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.105815 (E_RNA) where: Base-Base interactions energy: -182.496 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.114 local terms energy: -93.495894 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -222.881626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.881626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.881626 (E_RNA) where: Base-Base interactions energy: -138.425 where: short stacking energy: -52.447 Base-Backbone interact. energy: -0.628 local terms energy: -83.828338 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -10.795 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -228.218851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.218851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.218851 (E_RNA) where: Base-Base interactions energy: -144.937 where: short stacking energy: -66.931 Base-Backbone interact. energy: -0.384 local terms energy: -82.897716 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -17.532 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: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -122.728185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.728185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.728185 (E_RNA) where: Base-Base interactions energy: -51.664 where: short stacking energy: -47.551 Base-Backbone interact. energy: 0.844 local terms energy: -71.908184 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -13.218 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -124.179226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.179226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.179226 (E_RNA) where: Base-Base interactions energy: -52.462 where: short stacking energy: -32.595 Base-Backbone interact. energy: 0.883 local terms energy: -72.600652 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -4.141 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -112.920862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.920862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.920862 (E_RNA) where: Base-Base interactions energy: -58.671 where: short stacking energy: -51.246 Base-Backbone interact. energy: -0.262 local terms energy: -53.987788 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -324.665322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.665322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.665322 (E_RNA) where: Base-Base interactions energy: -218.937 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.285 local terms energy: -105.442973 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -28.257 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -301.068615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.068615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.068615 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -98.601 Base-Backbone interact. energy: -0.385 local terms energy: -101.509816 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -25.857 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: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -306.075293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.075293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.075293 (E_RNA) where: Base-Base interactions energy: -204.178 where: short stacking energy: -92.800 Base-Backbone interact. energy: -0.051 local terms energy: -101.845758 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -30.634 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -282.211441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.211441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.211441 (E_RNA) where: Base-Base interactions energy: -187.501 where: short stacking energy: -91.015 Base-Backbone interact. energy: -0.256 local terms energy: -94.453973 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -20.518 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: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -255.545310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.545310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.545310 (E_RNA) where: Base-Base interactions energy: -163.140 where: short stacking energy: -80.497 Base-Backbone interact. energy: 1.224 local terms energy: -93.629235 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -19.627 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -242.104713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.104713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.104713 (E_RNA) where: Base-Base interactions energy: -149.091 where: short stacking energy: -75.529 Base-Backbone interact. energy: -0.507 local terms energy: -92.506053 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -226.425226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.425226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.425226 (E_RNA) where: Base-Base interactions energy: -147.565 where: short stacking energy: -54.293 Base-Backbone interact. energy: -0.136 local terms energy: -78.723996 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -116.994431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.994431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.994431 (E_RNA) where: Base-Base interactions energy: -44.050 where: short stacking energy: -44.050 Base-Backbone interact. energy: -0.262 local terms energy: -72.682546 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -4.979 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: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -118.082988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.082988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.082988 (E_RNA) where: Base-Base interactions energy: -52.592 where: short stacking energy: -48.871 Base-Backbone interact. energy: 0.053 local terms energy: -65.543908 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -105.539785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.539785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.539785 (E_RNA) where: Base-Base interactions energy: -47.564 where: short stacking energy: -44.989 Base-Backbone interact. energy: -0.071 local terms energy: -57.905461 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -9.064 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -8.158 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -331.371321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.371321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.371321 (E_RNA) where: Base-Base interactions energy: -225.503 where: short stacking energy: -100.572 Base-Backbone interact. energy: -0.159 local terms energy: -105.709471 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -28.587 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -313.783501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.783501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.783501 (E_RNA) where: Base-Base interactions energy: -204.466 where: short stacking energy: -92.561 Base-Backbone interact. energy: -0.064 local terms energy: -109.253566 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -284.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.806610 (E_RNA) where: Base-Base interactions energy: -177.631 where: short stacking energy: -82.901 Base-Backbone interact. energy: 0.497 local terms energy: -107.673309 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -18.271 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: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -290.078934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.078934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.078934 (E_RNA) where: Base-Base interactions energy: -191.643 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.309 local terms energy: -98.126668 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -12.995 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: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -240.862228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.862228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.862228 (E_RNA) where: Base-Base interactions energy: -148.861 where: short stacking energy: -74.670 Base-Backbone interact. energy: -0.011 local terms energy: -91.989853 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -251.991606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.991606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.991606 (E_RNA) where: Base-Base interactions energy: -154.975 where: short stacking energy: -85.697 Base-Backbone interact. energy: -0.318 local terms energy: -96.698350 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -14.969 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -237.866669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.866669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.866669 (E_RNA) where: Base-Base interactions energy: -156.580 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.251 local terms energy: -81.035756 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -9.993 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -112.660991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.660991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.660991 (E_RNA) where: Base-Base interactions energy: -39.802 where: short stacking energy: -33.700 Base-Backbone interact. energy: -0.014 local terms energy: -72.844889 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -4.739 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -109.912397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.912397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.912397 (E_RNA) where: Base-Base interactions energy: -55.451 where: short stacking energy: -46.659 Base-Backbone interact. energy: -0.194 local terms energy: -54.267409 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -3.106 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -99.075355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.075355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.075355 (E_RNA) where: Base-Base interactions energy: -30.186 where: short stacking energy: -28.319 Base-Backbone interact. energy: -0.634 local terms energy: -68.255776 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -331.881920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.881920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.881920 (E_RNA) where: Base-Base interactions energy: -221.726 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.413 local terms energy: -109.742542 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -31.817 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: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -312.275312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.275312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.275312 (E_RNA) where: Base-Base interactions energy: -201.043 where: short stacking energy: -96.878 Base-Backbone interact. energy: 0.592 local terms energy: -111.824436 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -31.846 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -275.314493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.314493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.314493 (E_RNA) where: Base-Base interactions energy: -177.575 where: short stacking energy: -78.562 Base-Backbone interact. energy: -0.168 local terms energy: -97.571231 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -22.606 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -302.145783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.145783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.145783 (E_RNA) where: Base-Base interactions energy: -197.934 where: short stacking energy: -99.750 Base-Backbone interact. energy: -0.220 local terms energy: -103.991650 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -241.145960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.145960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.145960 (E_RNA) where: Base-Base interactions energy: -146.525 where: short stacking energy: -63.868 Base-Backbone interact. energy: -0.193 local terms energy: -94.427416 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -15.432 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -235.684613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.684613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.684613 (E_RNA) where: Base-Base interactions energy: -151.335 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.119 local terms energy: -84.231047 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -13.614 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: 357 Temperature: 1.200000 Total energy: -231.506197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.506197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.506197 (E_RNA) where: Base-Base interactions energy: -155.206 where: short stacking energy: -68.104 Base-Backbone interact. energy: -0.818 local terms energy: -75.482496 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -11.253 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: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -118.752387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.752387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.752387 (E_RNA) where: Base-Base interactions energy: -39.270 where: short stacking energy: -40.481 Base-Backbone interact. energy: 0.072 local terms energy: -79.554651 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -3.489 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -120.669530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.669530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.669530 (E_RNA) where: Base-Base interactions energy: -61.463 where: short stacking energy: -26.379 Base-Backbone interact. energy: -0.458 local terms energy: -58.748573 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -1.153 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -104.151276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.151276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.151276 (E_RNA) where: Base-Base interactions energy: -34.065 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.270 local terms energy: -69.816396 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -317.194322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.194322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.194322 (E_RNA) where: Base-Base interactions energy: -208.273 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.469 local terms energy: -108.452049 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -32.449 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: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -341.887208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.887208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.887208 (E_RNA) where: Base-Base interactions energy: -220.272 where: short stacking energy: -102.370 Base-Backbone interact. energy: -0.632 local terms energy: -120.983768 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -31.239 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: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -298.489660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.489660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.489660 (E_RNA) where: Base-Base interactions energy: -191.612 where: short stacking energy: -88.875 Base-Backbone interact. energy: -0.023 local terms energy: -106.854742 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -27.961 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -277.991670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.991670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.991670 (E_RNA) where: Base-Base interactions energy: -179.735 where: short stacking energy: -84.877 Base-Backbone interact. energy: -0.222 local terms energy: -98.034749 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.949 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -251.039226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.039226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.039226 (E_RNA) where: Base-Base interactions energy: -146.656 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.464 local terms energy: -103.919608 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -235.818028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.818028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.818028 (E_RNA) where: Base-Base interactions energy: -151.548 where: short stacking energy: -72.467 Base-Backbone interact. energy: -0.004 local terms energy: -84.266279 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -7.897 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -201.364812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.364812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.364812 (E_RNA) where: Base-Base interactions energy: -130.425 where: short stacking energy: -56.789 Base-Backbone interact. energy: 0.440 local terms energy: -71.379325 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -10.576 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -126.131295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.131295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.131295 (E_RNA) where: Base-Base interactions energy: -54.273 where: short stacking energy: -52.766 Base-Backbone interact. energy: -0.046 local terms energy: -71.811851 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -103.750033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.750033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.750033 (E_RNA) where: Base-Base interactions energy: -40.950 where: short stacking energy: -27.492 Base-Backbone interact. energy: 0.210 local terms energy: -63.009801 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: 1.308 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -103.546479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.546479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.546479 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -41.918 Base-Backbone interact. energy: -0.480 local terms energy: -58.599321 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -1.700 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: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -323.142041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.142041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.142041 (E_RNA) where: Base-Base interactions energy: -202.184 where: short stacking energy: -100.872 Base-Backbone interact. energy: -0.105 local terms energy: -120.853168 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -34.456 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: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -326.417006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.417006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.417006 (E_RNA) where: Base-Base interactions energy: -213.959 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.201 local terms energy: -112.257022 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -33.609 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -297.115572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.115572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.115572 (E_RNA) where: Base-Base interactions energy: -186.564 where: short stacking energy: -94.984 Base-Backbone interact. energy: -0.021 local terms energy: -110.530167 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -29.561 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: 359 Temperature: 1.050000 Total energy: -256.372625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.372625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.372625 (E_RNA) where: Base-Base interactions energy: -155.935 where: short stacking energy: -83.049 Base-Backbone interact. energy: -0.006 local terms energy: -100.431595 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -19.865 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: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -280.546774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.546774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.546774 (E_RNA) where: Base-Base interactions energy: -181.362 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.032 local terms energy: -99.153260 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -11.894 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -244.241565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.241565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.241565 (E_RNA) where: Base-Base interactions energy: -160.196 where: short stacking energy: -62.346 Base-Backbone interact. energy: -0.063 local terms energy: -83.982728 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -189.755190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.755190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.755190 (E_RNA) where: Base-Base interactions energy: -115.391 where: short stacking energy: -53.807 Base-Backbone interact. energy: -0.905 local terms energy: -73.459188 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -124.008054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.008054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.008054 (E_RNA) where: Base-Base interactions energy: -53.504 where: short stacking energy: -45.410 Base-Backbone interact. energy: -0.312 local terms energy: -70.191704 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -10.031 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -103.066842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.066842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.066842 (E_RNA) where: Base-Base interactions energy: -43.277 where: short stacking energy: -29.863 Base-Backbone interact. energy: -1.004 local terms energy: -58.785804 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -0.705 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -103.470687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.470687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.470687 (E_RNA) where: Base-Base interactions energy: -35.829 where: short stacking energy: -31.033 Base-Backbone interact. energy: -0.365 local terms energy: -67.276644 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: 1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -323.499446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.499446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.499446 (E_RNA) where: Base-Base interactions energy: -207.729 where: short stacking energy: -105.652 Base-Backbone interact. energy: -0.485 local terms energy: -115.284695 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -32.640 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -321.457254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.457254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.457254 (E_RNA) where: Base-Base interactions energy: -211.607 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.627 local terms energy: -109.222418 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -28.850 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: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -264.605422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.605422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.605422 (E_RNA) where: Base-Base interactions energy: -166.412 where: short stacking energy: -91.304 Base-Backbone interact. energy: 0.462 local terms energy: -98.655419 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -25.257 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: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -287.673091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.673091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.673091 (E_RNA) where: Base-Base interactions energy: -184.913 where: short stacking energy: -82.782 Base-Backbone interact. energy: -0.208 local terms energy: -102.551247 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -23.957 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -272.811715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.811715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.811715 (E_RNA) where: Base-Base interactions energy: -173.895 where: short stacking energy: -78.653 Base-Backbone interact. energy: -0.102 local terms energy: -98.815377 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -14.415 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: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -246.405836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.405836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.405836 (E_RNA) where: Base-Base interactions energy: -158.246 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.286 local terms energy: -87.873751 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -222.483807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.483807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.483807 (E_RNA) where: Base-Base interactions energy: -151.514 where: short stacking energy: -72.449 Base-Backbone interact. energy: 2.777 local terms energy: -73.747212 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -16.626 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: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -134.677170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.677170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.677170 (E_RNA) where: Base-Base interactions energy: -66.341 where: short stacking energy: -37.907 Base-Backbone interact. energy: -0.347 local terms energy: -67.988360 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: 4.614 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: 360 Temperature: 1.300000 Total energy: -149.113500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.113500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.113500 (E_RNA) where: Base-Base interactions energy: -78.851 where: short stacking energy: -41.626 Base-Backbone interact. energy: -0.428 local terms energy: -69.835313 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -7.759 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -108.271835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.271835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.271835 (E_RNA) where: Base-Base interactions energy: -46.313 where: short stacking energy: -42.944 Base-Backbone interact. energy: 0.071 local terms energy: -62.030311 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -315.851824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.851824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.851824 (E_RNA) where: Base-Base interactions energy: -204.774 where: short stacking energy: -107.551 Base-Backbone interact. energy: -0.028 local terms energy: -111.050090 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -328.451498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.451498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.451498 (E_RNA) where: Base-Base interactions energy: -219.219 where: short stacking energy: -108.231 Base-Backbone interact. energy: -0.102 local terms energy: -109.130503 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -31.603 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: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -276.208149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.208149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.208149 (E_RNA) where: Base-Base interactions energy: -169.232 where: short stacking energy: -86.179 Base-Backbone interact. energy: -1.379 local terms energy: -105.597106 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -20.322 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -294.407593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.407593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.407593 (E_RNA) where: Base-Base interactions energy: -198.379 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.871 local terms energy: -95.157520 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -30.823 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: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -261.419461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.419461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.419461 (E_RNA) where: Base-Base interactions energy: -174.118 where: short stacking energy: -77.613 Base-Backbone interact. energy: -0.559 local terms energy: -86.742992 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -245.177120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.177120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.177120 (E_RNA) where: Base-Base interactions energy: -163.479 where: short stacking energy: -80.443 Base-Backbone interact. energy: -0.196 local terms energy: -81.502417 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -228.801270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.801270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.801270 (E_RNA) where: Base-Base interactions energy: -144.101 where: short stacking energy: -65.992 Base-Backbone interact. energy: -0.333 local terms energy: -84.367518 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -17.466 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -110.793581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.793581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.793581 (E_RNA) where: Base-Base interactions energy: -45.732 where: short stacking energy: -27.189 Base-Backbone interact. energy: 0.096 local terms energy: -65.157482 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -106.894822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.894822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.894822 (E_RNA) where: Base-Base interactions energy: -33.558 where: short stacking energy: -33.558 Base-Backbone interact. energy: -0.358 local terms energy: -72.979502 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -0.850 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -96.240607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.240607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.240607 (E_RNA) where: Base-Base interactions energy: -26.673 where: short stacking energy: -26.255 Base-Backbone interact. energy: -0.290 local terms energy: -69.277324 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -0.576 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -329.339164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.339164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.339164 (E_RNA) where: Base-Base interactions energy: -221.019 where: short stacking energy: -105.348 Base-Backbone interact. energy: -1.307 local terms energy: -107.012772 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -305.572884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.572884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.572884 (E_RNA) where: Base-Base interactions energy: -190.696 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.287 local terms energy: -114.589611 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -310.462527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.462527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.462527 (E_RNA) where: Base-Base interactions energy: -201.523 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.484 local terms energy: -108.455107 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -29.774 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -260.849319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.849319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.849319 (E_RNA) where: Base-Base interactions energy: -176.297 where: short stacking energy: -83.389 Base-Backbone interact. energy: -0.867 local terms energy: -83.685460 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -275.935086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.935086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.935086 (E_RNA) where: Base-Base interactions energy: -178.499 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.724 local terms energy: -96.712097 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -229.810739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.810739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.810739 (E_RNA) where: Base-Base interactions energy: -156.753 where: short stacking energy: -71.796 Base-Backbone interact. energy: 0.413 local terms energy: -73.471310 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -16.031 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -228.356690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356690 (E_RNA) where: Base-Base interactions energy: -145.206 where: short stacking energy: -68.342 Base-Backbone interact. energy: -0.301 local terms energy: -82.850161 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -119.002841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.002841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.002841 (E_RNA) where: Base-Base interactions energy: -48.908 where: short stacking energy: -39.132 Base-Backbone interact. energy: -0.196 local terms energy: -69.898282 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -6.297 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -109.329994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.329994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.329994 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -40.875 Base-Backbone interact. energy: -0.863 local terms energy: -60.660115 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -1.838 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -93.438206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.438206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.438206 (E_RNA) where: Base-Base interactions energy: -48.345 where: short stacking energy: -33.477 Base-Backbone interact. energy: 3.307 local terms energy: -48.400584 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: 0.123 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -326.454022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.454022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.454022 (E_RNA) where: Base-Base interactions energy: -218.181 where: short stacking energy: -107.356 Base-Backbone interact. energy: -0.393 local terms energy: -107.880205 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -31.147 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -311.574853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.574853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.574853 (E_RNA) where: Base-Base interactions energy: -203.199 where: short stacking energy: -99.373 Base-Backbone interact. energy: -0.001 local terms energy: -108.375333 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -297.169809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.169809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.169809 (E_RNA) where: Base-Base interactions energy: -190.799 where: short stacking energy: -82.972 Base-Backbone interact. energy: -0.678 local terms energy: -105.692545 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -25.811 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -289.424296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.424296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.424296 (E_RNA) where: Base-Base interactions energy: -183.332 where: short stacking energy: -85.806 Base-Backbone interact. energy: -1.780 local terms energy: -104.312570 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -253.583311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.583311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.583311 (E_RNA) where: Base-Base interactions energy: -161.743 where: short stacking energy: -84.311 Base-Backbone interact. energy: -0.287 local terms energy: -91.553339 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -19.768 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -252.484965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.484965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.484965 (E_RNA) where: Base-Base interactions energy: -166.174 where: short stacking energy: -85.195 Base-Backbone interact. energy: -0.040 local terms energy: -86.271186 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -12.575 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: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -222.056481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.056481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.056481 (E_RNA) where: Base-Base interactions energy: -148.455 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.263 local terms energy: -73.338136 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -11.862 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -113.372410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.372410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.372410 (E_RNA) where: Base-Base interactions energy: -41.124 where: short stacking energy: -27.902 Base-Backbone interact. energy: -0.059 local terms energy: -72.188949 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -113.722557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.722557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.722557 (E_RNA) where: Base-Base interactions energy: -50.571 where: short stacking energy: -33.977 Base-Backbone interact. energy: -0.532 local terms energy: -62.620067 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -4.057 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -103.903010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.903010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.903010 (E_RNA) where: Base-Base interactions energy: -38.148 where: short stacking energy: -20.574 Base-Backbone interact. energy: -0.376 local terms energy: -65.379666 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -0.294 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -331.228777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.228777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.228777 (E_RNA) where: Base-Base interactions energy: -218.136 where: short stacking energy: -109.011 Base-Backbone interact. energy: -0.218 local terms energy: -112.874485 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -33.209 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: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -317.852357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.852357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.852357 (E_RNA) where: Base-Base interactions energy: -203.937 where: short stacking energy: -107.588 Base-Backbone interact. energy: -0.002 local terms energy: -113.912496 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -35.961 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: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -298.101158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.101158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.101158 (E_RNA) where: Base-Base interactions energy: -196.752 where: short stacking energy: -90.562 Base-Backbone interact. energy: -0.045 local terms energy: -101.303711 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -25.766 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: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -284.021798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.021798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.021798 (E_RNA) where: Base-Base interactions energy: -181.631 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.872 local terms energy: -101.518223 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -26.255 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -255.488629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.488629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.488629 (E_RNA) where: Base-Base interactions energy: -159.984 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.412 local terms energy: -95.092113 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -246.362221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.362221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.362221 (E_RNA) where: Base-Base interactions energy: -154.718 where: short stacking energy: -76.052 Base-Backbone interact. energy: -0.686 local terms energy: -90.958084 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -234.063301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.063301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.063301 (E_RNA) where: Base-Base interactions energy: -146.063 where: short stacking energy: -70.416 Base-Backbone interact. energy: -0.094 local terms energy: -87.906193 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -9.002 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -132.590898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.590898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.590898 (E_RNA) where: Base-Base interactions energy: -65.008 where: short stacking energy: -44.102 Base-Backbone interact. energy: 0.301 local terms energy: -67.883796 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: 0.033 tors. eta vs tors. theta energy: -11.540 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: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -105.918417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.918417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.918417 (E_RNA) where: Base-Base interactions energy: -52.064 where: short stacking energy: -34.456 Base-Backbone interact. energy: -0.275 local terms energy: -53.578715 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -127.320795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.320795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.320795 (E_RNA) where: Base-Base interactions energy: -64.762 where: short stacking energy: -44.456 Base-Backbone interact. energy: -0.828 local terms energy: -61.730198 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -5.599 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -333.841299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.841299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.841299 (E_RNA) where: Base-Base interactions energy: -220.381 where: short stacking energy: -96.599 Base-Backbone interact. energy: 0.805 local terms energy: -114.264699 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -311.981443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.981443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.981443 (E_RNA) where: Base-Base interactions energy: -203.265 where: short stacking energy: -104.199 Base-Backbone interact. energy: -0.230 local terms energy: -108.487212 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -32.776 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: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -286.078895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.078895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.078895 (E_RNA) where: Base-Base interactions energy: -189.001 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.288 local terms energy: -96.790499 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -25.158 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: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -284.234269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.234269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.234269 (E_RNA) where: Base-Base interactions energy: -188.522 where: short stacking energy: -87.374 Base-Backbone interact. energy: -0.626 local terms energy: -95.085956 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -26.540 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -261.041655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.041655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.041655 (E_RNA) where: Base-Base interactions energy: -164.612 where: short stacking energy: -85.230 Base-Backbone interact. energy: 0.483 local terms energy: -96.912573 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -11.892 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: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -243.264859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.264859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.264859 (E_RNA) where: Base-Base interactions energy: -149.741 where: short stacking energy: -74.645 Base-Backbone interact. energy: -0.063 local terms energy: -93.460725 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -19.866 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -240.363227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.363227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.363227 (E_RNA) where: Base-Base interactions energy: -149.470 where: short stacking energy: -74.880 Base-Backbone interact. energy: -0.260 local terms energy: -90.634026 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -21.410 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: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -121.019500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.019500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.019500 (E_RNA) where: Base-Base interactions energy: -64.367 where: short stacking energy: -33.255 Base-Backbone interact. energy: -0.305 local terms energy: -56.347447 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: 0.085 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: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -119.030454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.030454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.030454 (E_RNA) where: Base-Base interactions energy: -51.871 where: short stacking energy: -48.897 Base-Backbone interact. energy: -0.214 local terms energy: -66.945495 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -6.190 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: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -115.031245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.031245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.031245 (E_RNA) where: Base-Base interactions energy: -43.901 where: short stacking energy: -44.101 Base-Backbone interact. energy: -0.106 local terms energy: -71.023420 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -5.258 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -301.907924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.907924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.907924 (E_RNA) where: Base-Base interactions energy: -195.921 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.022 local terms energy: -105.964936 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -27.327 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -324.512942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.512942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.512942 (E_RNA) where: Base-Base interactions energy: -210.784 where: short stacking energy: -96.790 Base-Backbone interact. energy: -0.494 local terms energy: -113.234935 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -29.738 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: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -296.132488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.132488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.132488 (E_RNA) where: Base-Base interactions energy: -191.555 where: short stacking energy: -85.762 Base-Backbone interact. energy: -0.032 local terms energy: -104.545304 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -293.114037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.114037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.114037 (E_RNA) where: Base-Base interactions energy: -196.659 where: short stacking energy: -86.573 Base-Backbone interact. energy: -0.004 local terms energy: -96.450496 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -10.772 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: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -248.422120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.422120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.422120 (E_RNA) where: Base-Base interactions energy: -157.330 where: short stacking energy: -84.149 Base-Backbone interact. energy: -0.924 local terms energy: -90.167266 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -22.251 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: 366 Temperature: 1.150000 Total energy: -240.255129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.255129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.255129 (E_RNA) where: Base-Base interactions energy: -162.308 where: short stacking energy: -71.913 Base-Backbone interact. energy: -0.364 local terms energy: -77.583213 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -237.044683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.044683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.044683 (E_RNA) where: Base-Base interactions energy: -155.496 where: short stacking energy: -77.515 Base-Backbone interact. energy: -0.151 local terms energy: -81.398347 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -134.159015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.159015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.159015 (E_RNA) where: Base-Base interactions energy: -67.462 where: short stacking energy: -39.848 Base-Backbone interact. energy: 1.181 local terms energy: -67.878248 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -2.031 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -102.700685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.700685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.700685 (E_RNA) where: Base-Base interactions energy: -37.636 where: short stacking energy: -35.535 Base-Backbone interact. energy: -0.264 local terms energy: -64.800121 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -12.305 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -100.717835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.717835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.717835 (E_RNA) where: Base-Base interactions energy: -45.164 where: short stacking energy: -34.718 Base-Backbone interact. energy: 1.878 local terms energy: -57.432034 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: 0.314 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: 367 Temperature: 0.900000 Total energy: -319.419910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.419910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.419910 (E_RNA) where: Base-Base interactions energy: -212.891 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.116 local terms energy: -106.413719 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -30.492 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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -325.044899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.044899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.044899 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -96.837 Base-Backbone interact. energy: -0.398 local terms energy: -106.115380 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -28.784 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: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -298.180383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.180383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.180383 (E_RNA) where: Base-Base interactions energy: -203.240 where: short stacking energy: -100.136 Base-Backbone interact. energy: -0.060 local terms energy: -94.880517 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -28.154 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -289.045896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.045896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.045896 (E_RNA) where: Base-Base interactions energy: -185.663 where: short stacking energy: -91.488 Base-Backbone interact. energy: 1.680 local terms energy: -105.062476 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -27.791 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: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -250.466916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.466916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.466916 (E_RNA) where: Base-Base interactions energy: -161.748 where: short stacking energy: -84.139 Base-Backbone interact. energy: 0.385 local terms energy: -89.103314 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -238.543223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.543223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.543223 (E_RNA) where: Base-Base interactions energy: -158.358 where: short stacking energy: -71.958 Base-Backbone interact. energy: -0.345 local terms energy: -79.840820 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -22.354 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: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -233.338618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.338618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.338618 (E_RNA) where: Base-Base interactions energy: -153.369 where: short stacking energy: -65.431 Base-Backbone interact. energy: -0.111 local terms energy: -79.858941 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -13.927 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: 367 Temperature: 1.250000 Total energy: -118.634613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.634613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.634613 (E_RNA) where: Base-Base interactions energy: -53.876 where: short stacking energy: -43.126 Base-Backbone interact. energy: -0.537 local terms energy: -64.221710 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -3.810 tors. eta vs tors. theta energy: -6.148 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: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -119.185133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.185133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.185133 (E_RNA) where: Base-Base interactions energy: -53.343 where: short stacking energy: -32.182 Base-Backbone interact. energy: -0.115 local terms energy: -65.727790 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -1.756 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -99.817362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.817362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.817362 (E_RNA) where: Base-Base interactions energy: -40.584 where: short stacking energy: -37.727 Base-Backbone interact. energy: 0.453 local terms energy: -59.686783 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -10.223 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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -329.297494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.297494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.297494 (E_RNA) where: Base-Base interactions energy: -224.654 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.314 local terms energy: -104.329925 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -28.892 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: 368 Temperature: 0.950000 Total energy: -323.978649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.978649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.978649 (E_RNA) where: Base-Base interactions energy: -209.160 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.000 local terms energy: -114.818021 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -299.669393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.669393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.669393 (E_RNA) where: Base-Base interactions energy: -200.023 where: short stacking energy: -89.541 Base-Backbone interact. energy: 0.425 local terms energy: -100.071505 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -24.417 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: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -297.699749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.699749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.699749 (E_RNA) where: Base-Base interactions energy: -189.793 where: short stacking energy: -100.790 Base-Backbone interact. energy: -0.040 local terms energy: -107.866607 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -30.742 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: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -254.269966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.269966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.269966 (E_RNA) where: Base-Base interactions energy: -158.984 where: short stacking energy: -75.183 Base-Backbone interact. energy: 0.276 local terms energy: -95.562201 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -242.131428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.131428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.131428 (E_RNA) where: Base-Base interactions energy: -146.837 where: short stacking energy: -75.609 Base-Backbone interact. energy: 0.918 local terms energy: -96.211822 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -235.376550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.376550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.376550 (E_RNA) where: Base-Base interactions energy: -155.025 where: short stacking energy: -67.810 Base-Backbone interact. energy: -0.526 local terms energy: -79.825268 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -123.830958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.830958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.830958 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -36.030 Base-Backbone interact. energy: 3.003 local terms energy: -62.407107 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -0.376 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -104.116178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.116178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.116178 (E_RNA) where: Base-Base interactions energy: -45.298 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.386 local terms energy: -58.432262 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: 4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -100.136424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.136424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.136424 (E_RNA) where: Base-Base interactions energy: -25.022 where: short stacking energy: -25.022 Base-Backbone interact. energy: -0.233 local terms energy: -74.881187 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: 2.962 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -321.815177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.815177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.815177 (E_RNA) where: Base-Base interactions energy: -215.200 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.590 local terms energy: -106.025155 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -28.317 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -304.580605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.580605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.580605 (E_RNA) where: Base-Base interactions energy: -203.370 where: short stacking energy: -97.863 Base-Backbone interact. energy: -0.018 local terms energy: -101.192582 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -312.100192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.100192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.100192 (E_RNA) where: Base-Base interactions energy: -205.560 where: short stacking energy: -103.211 Base-Backbone interact. energy: -0.101 local terms energy: -106.439068 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -304.163362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.163362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.163362 (E_RNA) where: Base-Base interactions energy: -192.090 where: short stacking energy: -92.203 Base-Backbone interact. energy: 0.004 local terms energy: -112.077863 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -29.235 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: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -247.442905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.442905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.442905 (E_RNA) where: Base-Base interactions energy: -159.068 where: short stacking energy: -85.309 Base-Backbone interact. energy: -0.008 local terms energy: -88.367033 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -11.695 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -17.846 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: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -235.204375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.204375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.204375 (E_RNA) where: Base-Base interactions energy: -154.702 where: short stacking energy: -68.192 Base-Backbone interact. energy: -0.290 local terms energy: -80.212348 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -13.166 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: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -234.389936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.389936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.389936 (E_RNA) where: Base-Base interactions energy: -149.265 where: short stacking energy: -72.329 Base-Backbone interact. energy: -0.161 local terms energy: -84.963915 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -18.408 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -133.752022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.752022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.752022 (E_RNA) where: Base-Base interactions energy: -66.915 where: short stacking energy: -47.914 Base-Backbone interact. energy: -0.435 local terms energy: -66.401891 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -0.604 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -106.936352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.936352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.936352 (E_RNA) where: Base-Base interactions energy: -49.407 where: short stacking energy: -31.654 Base-Backbone interact. energy: 0.025 local terms energy: -57.554816 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: 0.753 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: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -105.486557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.486557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486557 (E_RNA) where: Base-Base interactions energy: -44.190 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.586 local terms energy: -60.710629 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -4.588 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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -337.090216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.090216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.090216 (E_RNA) where: Base-Base interactions energy: -234.353 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.338 local terms energy: -102.399216 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -28.964 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -308.719589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.719589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.719589 (E_RNA) where: Base-Base interactions energy: -204.144 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.641 local terms energy: -103.935049 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -32.105 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: 370 Temperature: 1.000000 Total energy: -307.562736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.562736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.562736 (E_RNA) where: Base-Base interactions energy: -200.223 where: short stacking energy: -101.490 Base-Backbone interact. energy: -0.005 local terms energy: -107.335237 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -30.913 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: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -285.988322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.988322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.988322 (E_RNA) where: Base-Base interactions energy: -195.600 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.646 local terms energy: -89.742073 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -27.819 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -255.412341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.412341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.412341 (E_RNA) where: Base-Base interactions energy: -166.745 where: short stacking energy: -78.259 Base-Backbone interact. energy: -0.521 local terms energy: -88.145953 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -243.157045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.157045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.157045 (E_RNA) where: Base-Base interactions energy: -148.891 where: short stacking energy: -80.180 Base-Backbone interact. energy: 1.272 local terms energy: -95.538427 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -24.923 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -231.555790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.555790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.555790 (E_RNA) where: Base-Base interactions energy: -148.244 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.102 local terms energy: -83.209346 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -112.133434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.133434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.133434 (E_RNA) where: Base-Base interactions energy: -51.316 where: short stacking energy: -36.898 Base-Backbone interact. energy: -0.266 local terms energy: -60.551580 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: 1.689 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: 370 Temperature: 1.300000 Total energy: -108.801230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.801230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.801230 (E_RNA) where: Base-Base interactions energy: -37.901 where: short stacking energy: -22.429 Base-Backbone interact. energy: -0.275 local terms energy: -70.625042 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -5.998 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: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -105.515943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.515943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.515943 (E_RNA) where: Base-Base interactions energy: -33.496 where: short stacking energy: -32.990 Base-Backbone interact. energy: -0.423 local terms energy: -71.596727 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -338.630902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.630902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.630902 (E_RNA) where: Base-Base interactions energy: -232.751 where: short stacking energy: -92.120 Base-Backbone interact. energy: -0.213 local terms energy: -105.666310 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -310.938314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.938314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.938314 (E_RNA) where: Base-Base interactions energy: -198.941 where: short stacking energy: -92.736 Base-Backbone interact. energy: -1.015 local terms energy: -110.981992 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -29.724 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -298.621224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.621224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.621224 (E_RNA) where: Base-Base interactions energy: -196.887 where: short stacking energy: -93.918 Base-Backbone interact. energy: -0.000 local terms energy: -101.734304 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -29.347 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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -282.254947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.254947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.254947 (E_RNA) where: Base-Base interactions energy: -190.305 where: short stacking energy: -84.145 Base-Backbone interact. energy: -0.361 local terms energy: -91.588972 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -13.648 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -251.590961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.590961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.590961 (E_RNA) where: Base-Base interactions energy: -170.416 where: short stacking energy: -78.244 Base-Backbone interact. energy: 0.016 local terms energy: -81.190351 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -237.661119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.661119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.661119 (E_RNA) where: Base-Base interactions energy: -138.923 where: short stacking energy: -66.482 Base-Backbone interact. energy: -0.107 local terms energy: -98.630638 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -226.020914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.020914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.020914 (E_RNA) where: Base-Base interactions energy: -149.461 where: short stacking energy: -77.107 Base-Backbone interact. energy: -0.312 local terms energy: -76.247890 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -14.771 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -117.005339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.005339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.005339 (E_RNA) where: Base-Base interactions energy: -52.204 where: short stacking energy: -34.533 Base-Backbone interact. energy: 0.143 local terms energy: -64.944036 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -13.740 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: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -120.052815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.052815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.052815 (E_RNA) where: Base-Base interactions energy: -48.418 where: short stacking energy: -41.237 Base-Backbone interact. energy: 1.483 local terms energy: -73.117847 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -108.527485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.527485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.527485 (E_RNA) where: Base-Base interactions energy: -30.391 where: short stacking energy: -30.408 Base-Backbone interact. energy: -0.160 local terms energy: -77.976212 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -14.086 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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -336.464574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.464574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.464574 (E_RNA) where: Base-Base interactions energy: -233.666 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.019 local terms energy: -102.778807 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -26.183 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: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -308.298944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.298944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.298944 (E_RNA) where: Base-Base interactions energy: -203.493 where: short stacking energy: -90.749 Base-Backbone interact. energy: -0.158 local terms energy: -104.648529 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -29.652 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -305.893041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.893041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.893041 (E_RNA) where: Base-Base interactions energy: -204.226 where: short stacking energy: -93.549 Base-Backbone interact. energy: -0.001 local terms energy: -101.666231 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -27.635 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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -292.508634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.508634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.508634 (E_RNA) where: Base-Base interactions energy: -187.904 where: short stacking energy: -82.302 Base-Backbone interact. energy: -0.302 local terms energy: -104.302514 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -14.542 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: 372 Temperature: 1.100000 Total energy: -252.198940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.198940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.198940 (E_RNA) where: Base-Base interactions energy: -167.120 where: short stacking energy: -71.083 Base-Backbone interact. energy: -0.343 local terms energy: -84.735835 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -245.922375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.922375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.922375 (E_RNA) where: Base-Base interactions energy: -158.566 where: short stacking energy: -71.576 Base-Backbone interact. energy: 0.418 local terms energy: -87.774694 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -15.917 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: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -231.305208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.305208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.305208 (E_RNA) where: Base-Base interactions energy: -151.624 where: short stacking energy: -75.794 Base-Backbone interact. energy: 3.477 local terms energy: -83.158517 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -115.682531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.682531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.682531 (E_RNA) where: Base-Base interactions energy: -48.096 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.147 local terms energy: -67.438971 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: 3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -109.958826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.958826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.958826 (E_RNA) where: Base-Base interactions energy: -35.716 where: short stacking energy: -32.840 Base-Backbone interact. energy: -0.118 local terms energy: -74.124450 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -2.847 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: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -108.789241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.789241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.789241 (E_RNA) where: Base-Base interactions energy: -47.305 where: short stacking energy: -43.115 Base-Backbone interact. energy: -0.228 local terms energy: -61.256119 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -330.115735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.115735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.115735 (E_RNA) where: Base-Base interactions energy: -220.885 where: short stacking energy: -92.121 Base-Backbone interact. energy: -0.088 local terms energy: -109.142353 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -295.849643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.849643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.849643 (E_RNA) where: Base-Base interactions energy: -197.644 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.404 local terms energy: -97.801299 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -292.253226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.253226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.253226 (E_RNA) where: Base-Base interactions energy: -184.325 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.001 local terms energy: -107.927466 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -28.018 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: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -289.036116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.036116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.036116 (E_RNA) where: Base-Base interactions energy: -189.429 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.014 local terms energy: -99.593920 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -25.318 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -257.838985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.838985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.838985 (E_RNA) where: Base-Base interactions energy: -162.454 where: short stacking energy: -75.466 Base-Backbone interact. energy: -0.177 local terms energy: -95.208835 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -17.538 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: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -255.166100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.166100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.166100 (E_RNA) where: Base-Base interactions energy: -173.453 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.397 local terms energy: -81.316080 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -15.492 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -237.308317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.308317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.308317 (E_RNA) where: Base-Base interactions energy: -149.033 where: short stacking energy: -68.311 Base-Backbone interact. energy: -0.212 local terms energy: -88.062685 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -16.940 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -150.479640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.479640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.479640 (E_RNA) where: Base-Base interactions energy: -74.012 where: short stacking energy: -60.119 Base-Backbone interact. energy: -0.227 local terms energy: -76.240850 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -13.381 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: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -102.788890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.788890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.788890 (E_RNA) where: Base-Base interactions energy: -49.126 where: short stacking energy: -46.399 Base-Backbone interact. energy: 0.530 local terms energy: -54.193213 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: 0.868 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: 373 Temperature: 1.350000 Total energy: -92.574056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.574056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.574056 (E_RNA) where: Base-Base interactions energy: -21.359 where: short stacking energy: -20.599 Base-Backbone interact. energy: -0.574 local terms energy: -70.640701 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -0.113 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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -341.213535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.213535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.213535 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -107.295 Base-Backbone interact. energy: -0.067 local terms energy: -111.877878 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -31.359 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -303.420943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.420943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.420943 (E_RNA) where: Base-Base interactions energy: -199.258 where: short stacking energy: -91.721 Base-Backbone interact. energy: -0.004 local terms energy: -104.159379 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -29.732 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -303.353801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.353801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.353801 (E_RNA) where: Base-Base interactions energy: -201.367 where: short stacking energy: -92.391 Base-Backbone interact. energy: 0.864 local terms energy: -102.851307 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -293.013378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.013378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.013378 (E_RNA) where: Base-Base interactions energy: -192.794 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.218 local terms energy: -100.001630 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -29.369 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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -258.863846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.863846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.863846 (E_RNA) where: Base-Base interactions energy: -171.495 where: short stacking energy: -70.005 Base-Backbone interact. energy: -0.769 local terms energy: -86.599566 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -17.102 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -236.214053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.214053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.214053 (E_RNA) where: Base-Base interactions energy: -153.081 where: short stacking energy: -66.139 Base-Backbone interact. energy: -0.113 local terms energy: -83.019158 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -15.365 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -233.838165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.838165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.838165 (E_RNA) where: Base-Base interactions energy: -146.733 where: short stacking energy: -63.238 Base-Backbone interact. energy: -0.500 local terms energy: -86.604393 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -16.675 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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -117.859459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.859459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.859459 (E_RNA) where: Base-Base interactions energy: -49.738 where: short stacking energy: -38.602 Base-Backbone interact. energy: -0.197 local terms energy: -67.924554 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -119.393177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.393177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.393177 (E_RNA) where: Base-Base interactions energy: -45.078 where: short stacking energy: -44.952 Base-Backbone interact. energy: -0.255 local terms energy: -74.059743 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -102.820858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.820858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.820858 (E_RNA) where: Base-Base interactions energy: -38.685 where: short stacking energy: -35.572 Base-Backbone interact. energy: 1.952 local terms energy: -66.088003 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -1.309 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -325.558816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.558816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.558816 (E_RNA) where: Base-Base interactions energy: -212.656 where: short stacking energy: -96.405 Base-Backbone interact. energy: -2.971 local terms energy: -109.931627 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -29.526 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -313.965428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.965428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.965428 (E_RNA) where: Base-Base interactions energy: -201.189 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.003 local terms energy: -112.772736 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -30.015 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -290.476388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.476388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.476388 (E_RNA) where: Base-Base interactions energy: -179.982 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.681 local terms energy: -109.813561 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -25.107 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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -289.113787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.113787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.113787 (E_RNA) where: Base-Base interactions energy: -191.271 where: short stacking energy: -98.864 Base-Backbone interact. energy: -0.806 local terms energy: -97.036457 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -28.207 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -265.398172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.398172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.398172 (E_RNA) where: Base-Base interactions energy: -171.149 where: short stacking energy: -80.184 Base-Backbone interact. energy: -2.334 local terms energy: -91.915415 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -21.485 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -233.867102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.867102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.867102 (E_RNA) where: Base-Base interactions energy: -148.129 where: short stacking energy: -67.065 Base-Backbone interact. energy: -0.702 local terms energy: -85.036116 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -246.277200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.277200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.277200 (E_RNA) where: Base-Base interactions energy: -157.231 where: short stacking energy: -77.956 Base-Backbone interact. energy: -0.004 local terms energy: -89.042312 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -114.437763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.437763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.437763 (E_RNA) where: Base-Base interactions energy: -44.550 where: short stacking energy: -37.477 Base-Backbone interact. energy: 1.647 local terms energy: -71.535661 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -1.946 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: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -114.328239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.328239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.328239 (E_RNA) where: Base-Base interactions energy: -48.182 where: short stacking energy: -46.428 Base-Backbone interact. energy: -0.222 local terms energy: -65.923939 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -0.429 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: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -110.160856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.160856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.160856 (E_RNA) where: Base-Base interactions energy: -43.168 where: short stacking energy: -35.409 Base-Backbone interact. energy: -0.293 local terms energy: -66.699782 where: bonds (distance) C4'-P energy: -8.646 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -316.992613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.992613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.992613 (E_RNA) where: Base-Base interactions energy: -209.504 where: short stacking energy: -95.167 Base-Backbone interact. energy: -0.161 local terms energy: -107.327300 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -27.231 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: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -325.156509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.156509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.156509 (E_RNA) where: Base-Base interactions energy: -220.985 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.016 local terms energy: -104.156462 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -31.830 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -302.565223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.565223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.565223 (E_RNA) where: Base-Base interactions energy: -207.319 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.029 local terms energy: -95.216838 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -274.196957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.196957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.196957 (E_RNA) where: Base-Base interactions energy: -174.283 where: short stacking energy: -79.697 Base-Backbone interact. energy: -0.827 local terms energy: -99.087369 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -26.919 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: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -263.903529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.903529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.903529 (E_RNA) where: Base-Base interactions energy: -184.190 where: short stacking energy: -82.911 Base-Backbone interact. energy: -0.387 local terms energy: -79.326357 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -17.630 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -248.793098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.793098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.793098 (E_RNA) where: Base-Base interactions energy: -156.040 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.659 local terms energy: -92.094023 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -16.390 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -241.614167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.614167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.614167 (E_RNA) where: Base-Base interactions energy: -145.680 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.050 local terms energy: -95.884528 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -111.511593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.511593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.511593 (E_RNA) where: Base-Base interactions energy: -43.814 where: short stacking energy: -22.243 Base-Backbone interact. energy: -0.892 local terms energy: -66.806072 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -0.015 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -114.694545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.694545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.694545 (E_RNA) where: Base-Base interactions energy: -41.467 where: short stacking energy: -36.081 Base-Backbone interact. energy: -1.630 local terms energy: -71.597926 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -106.279147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.279147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.279147 (E_RNA) where: Base-Base interactions energy: -33.620 where: short stacking energy: -25.916 Base-Backbone interact. energy: -0.424 local terms energy: -72.235464 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -309.527532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.527532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.527532 (E_RNA) where: Base-Base interactions energy: -211.471 where: short stacking energy: -97.833 Base-Backbone interact. energy: -1.181 local terms energy: -96.875182 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -26.003 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: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -337.333192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.333192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.333192 (E_RNA) where: Base-Base interactions energy: -220.622 where: short stacking energy: -107.263 Base-Backbone interact. energy: -0.444 local terms energy: -116.267738 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -30.831 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -292.699630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.699630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.699630 (E_RNA) where: Base-Base interactions energy: -190.966 where: short stacking energy: -99.532 Base-Backbone interact. energy: -0.426 local terms energy: -101.307443 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -262.343757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.343757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.343757 (E_RNA) where: Base-Base interactions energy: -170.260 where: short stacking energy: -80.242 Base-Backbone interact. energy: -0.969 local terms energy: -91.114413 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -21.827 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: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -278.546878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.546878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.546878 (E_RNA) where: Base-Base interactions energy: -176.861 where: short stacking energy: -77.290 Base-Backbone interact. energy: -1.326 local terms energy: -100.360592 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -255.370604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.370604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.370604 (E_RNA) where: Base-Base interactions energy: -163.522 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.518 local terms energy: -91.330572 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -14.922 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: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -238.667221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.667221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.667221 (E_RNA) where: Base-Base interactions energy: -153.274 where: short stacking energy: -73.686 Base-Backbone interact. energy: -0.238 local terms energy: -85.154745 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -20.032 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -133.226403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.226403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.226403 (E_RNA) where: Base-Base interactions energy: -67.971 where: short stacking energy: -40.247 Base-Backbone interact. energy: -1.673 local terms energy: -63.582148 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -5.352 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -112.766750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.766750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.766750 (E_RNA) where: Base-Base interactions energy: -36.971 where: short stacking energy: -30.316 Base-Backbone interact. energy: -0.242 local terms energy: -75.553649 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -99.978179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.978179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.978179 (E_RNA) where: Base-Base interactions energy: -41.834 where: short stacking energy: -37.211 Base-Backbone interact. energy: -0.193 local terms energy: -57.951395 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -6.039 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -342.253400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.253400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.253400 (E_RNA) where: Base-Base interactions energy: -229.506 where: short stacking energy: -96.732 Base-Backbone interact. energy: 0.675 local terms energy: -113.422204 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -28.941 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: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -306.934973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.934973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.934973 (E_RNA) where: Base-Base interactions energy: -203.207 where: short stacking energy: -100.641 Base-Backbone interact. energy: -0.767 local terms energy: -102.961209 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -28.744 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -289.623574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.623574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.623574 (E_RNA) where: Base-Base interactions energy: -190.790 where: short stacking energy: -91.251 Base-Backbone interact. energy: -0.064 local terms energy: -98.770516 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -13.320 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -254.156334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.156334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.156334 (E_RNA) where: Base-Base interactions energy: -163.972 where: short stacking energy: -80.022 Base-Backbone interact. energy: -0.665 local terms energy: -89.519469 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -15.641 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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -250.003026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.003026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.003026 (E_RNA) where: Base-Base interactions energy: -157.108 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.893 local terms energy: -92.002529 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -277.131945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.131945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.131945 (E_RNA) where: Base-Base interactions energy: -182.294 where: short stacking energy: -85.941 Base-Backbone interact. energy: -0.036 local terms energy: -94.802010 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -26.461 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: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -231.896586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.896586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.896586 (E_RNA) where: Base-Base interactions energy: -148.032 where: short stacking energy: -66.590 Base-Backbone interact. energy: -0.138 local terms energy: -83.726907 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -18.172 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -106.439817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.439817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.439817 (E_RNA) where: Base-Base interactions energy: -43.830 where: short stacking energy: -38.131 Base-Backbone interact. energy: -0.287 local terms energy: -62.322813 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -5.635 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -106.180561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.180561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.180561 (E_RNA) where: Base-Base interactions energy: -37.438 where: short stacking energy: -34.832 Base-Backbone interact. energy: 0.355 local terms energy: -69.098203 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -113.126500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.126500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.126500 (E_RNA) where: Base-Base interactions energy: -42.717 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.241 local terms energy: -70.168809 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: 1.190 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -337.813579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.813579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.813579 (E_RNA) where: Base-Base interactions energy: -240.297 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.014 local terms energy: -97.503529 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -27.132 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: 379 Temperature: 0.950000 Total energy: -303.085382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.085382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.085382 (E_RNA) where: Base-Base interactions energy: -190.721 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.725 local terms energy: -111.639249 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -29.697 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -315.931446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.931446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.931446 (E_RNA) where: Base-Base interactions energy: -204.413 where: short stacking energy: -98.287 Base-Backbone interact. energy: -1.340 local terms energy: -110.178380 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -30.764 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -258.023625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.023625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.023625 (E_RNA) where: Base-Base interactions energy: -165.887 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.251 local terms energy: -91.885349 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -16.857 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -260.172252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.172252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.172252 (E_RNA) where: Base-Base interactions energy: -157.400 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.285 local terms energy: -102.487370 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -247.014598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.014598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.014598 (E_RNA) where: Base-Base interactions energy: -155.107 where: short stacking energy: -75.096 Base-Backbone interact. energy: -0.313 local terms energy: -91.594396 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -269.478766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.478766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.478766 (E_RNA) where: Base-Base interactions energy: -182.357 where: short stacking energy: -78.484 Base-Backbone interact. energy: -0.432 local terms energy: -86.690276 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -121.357986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.357986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.357986 (E_RNA) where: Base-Base interactions energy: -52.505 where: short stacking energy: -52.505 Base-Backbone interact. energy: -0.121 local terms energy: -68.732033 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -6.890 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -128.473761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.473761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.473761 (E_RNA) where: Base-Base interactions energy: -57.356 where: short stacking energy: -50.834 Base-Backbone interact. energy: -0.212 local terms energy: -70.905504 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -7.382 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: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -107.593465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.593465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.593465 (E_RNA) where: Base-Base interactions energy: -38.712 where: short stacking energy: -25.174 Base-Backbone interact. energy: -0.183 local terms energy: -68.697763 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -4.102 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -345.302949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.302949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302949 (E_RNA) where: Base-Base interactions energy: -230.974 where: short stacking energy: -100.772 Base-Backbone interact. energy: -0.204 local terms energy: -114.125305 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -301.166676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.166676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.166676 (E_RNA) where: Base-Base interactions energy: -197.440 where: short stacking energy: -102.861 Base-Backbone interact. energy: -0.313 local terms energy: -103.414105 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -25.923 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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -268.281793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.281793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.281793 (E_RNA) where: Base-Base interactions energy: -176.015 where: short stacking energy: -73.884 Base-Backbone interact. energy: -0.232 local terms energy: -92.034772 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -15.830 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -297.260924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.260924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.260924 (E_RNA) where: Base-Base interactions energy: -190.825 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.155 local terms energy: -106.281295 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -27.660 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -250.654128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.654128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.654128 (E_RNA) where: Base-Base interactions energy: -165.866 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.054 local terms energy: -84.734162 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -253.500528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.500528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.500528 (E_RNA) where: Base-Base interactions energy: -148.067 where: short stacking energy: -74.010 Base-Backbone interact. energy: -0.386 local terms energy: -105.048437 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -276.293248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.293248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.293248 (E_RNA) where: Base-Base interactions energy: -179.482 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.805 local terms energy: -96.006739 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -27.992 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -112.627613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.627613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.627613 (E_RNA) where: Base-Base interactions energy: -50.385 where: short stacking energy: -43.500 Base-Backbone interact. energy: -0.120 local terms energy: -62.123043 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -107.163633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.163633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.163633 (E_RNA) where: Base-Base interactions energy: -36.461 where: short stacking energy: -34.173 Base-Backbone interact. energy: 0.596 local terms energy: -71.298403 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -6.058 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: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -119.538191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.538191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.538191 (E_RNA) where: Base-Base interactions energy: -47.831 where: short stacking energy: -25.318 Base-Backbone interact. energy: -0.372 local terms energy: -71.334753 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -1.022 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -341.813087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.813087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.813087 (E_RNA) where: Base-Base interactions energy: -239.336 where: short stacking energy: -102.433 Base-Backbone interact. energy: -1.647 local terms energy: -100.830284 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -27.751 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -305.077828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.077828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.077828 (E_RNA) where: Base-Base interactions energy: -200.785 where: short stacking energy: -101.041 Base-Backbone interact. energy: -0.193 local terms energy: -104.100716 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -28.937 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: 381 Temperature: 1.000000 Total energy: -269.461774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.461774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.461774 (E_RNA) where: Base-Base interactions energy: -172.079 where: short stacking energy: -85.937 Base-Backbone interact. energy: -0.145 local terms energy: -97.237443 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -11.677 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: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -280.339767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.339767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.339767 (E_RNA) where: Base-Base interactions energy: -184.163 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.148 local terms energy: -96.028972 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -245.413623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.413623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.413623 (E_RNA) where: Base-Base interactions energy: -156.269 where: short stacking energy: -77.767 Base-Backbone interact. energy: -0.198 local terms energy: -88.946120 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -253.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.865852 (E_RNA) where: Base-Base interactions energy: -158.532 where: short stacking energy: -78.057 Base-Backbone interact. energy: 0.265 local terms energy: -95.598294 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -257.258200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.258200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.258200 (E_RNA) where: Base-Base interactions energy: -164.025 where: short stacking energy: -81.927 Base-Backbone interact. energy: -1.018 local terms energy: -92.215457 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -25.917 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: 381 Temperature: 1.250000 Total energy: -140.048093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.048093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.048093 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -44.087 Base-Backbone interact. energy: -0.854 local terms energy: -74.839212 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -9.929 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -103.035837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.035837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.035837 (E_RNA) where: Base-Base interactions energy: -32.191 where: short stacking energy: -32.191 Base-Backbone interact. energy: -0.230 local terms energy: -70.614804 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: 4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -109.421392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.421392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.421392 (E_RNA) where: Base-Base interactions energy: -38.045 where: short stacking energy: -35.012 Base-Backbone interact. energy: -0.547 local terms energy: -70.829463 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -7.443 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: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -335.615927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.615927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.615927 (E_RNA) where: Base-Base interactions energy: -219.115 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.042 local terms energy: -116.458899 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -29.175 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: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -317.558490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.558490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.558490 (E_RNA) where: Base-Base interactions energy: -203.119 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.061 local terms energy: -114.378912 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -31.377 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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -294.739293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.739293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.739293 (E_RNA) where: Base-Base interactions energy: -193.077 where: short stacking energy: -95.692 Base-Backbone interact. energy: 0.622 local terms energy: -102.284101 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -28.095 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: 382 Temperature: 1.050000 Total energy: -277.162287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.162287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.162287 (E_RNA) where: Base-Base interactions energy: -189.130 where: short stacking energy: -85.842 Base-Backbone interact. energy: -0.155 local terms energy: -87.877578 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -12.853 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -252.988404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.988404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.988404 (E_RNA) where: Base-Base interactions energy: -153.397 where: short stacking energy: -79.205 Base-Backbone interact. energy: -0.142 local terms energy: -99.449444 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -23.420 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: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -245.566954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.566954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.566954 (E_RNA) where: Base-Base interactions energy: -156.497 where: short stacking energy: -74.673 Base-Backbone interact. energy: 0.780 local terms energy: -89.849534 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.456 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -223.007904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.007904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.007904 (E_RNA) where: Base-Base interactions energy: -134.440 where: short stacking energy: -60.251 Base-Backbone interact. energy: 0.437 local terms energy: -89.004049 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -16.602 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -142.762298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.762298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.762298 (E_RNA) where: Base-Base interactions energy: -68.193 where: short stacking energy: -35.592 Base-Backbone interact. energy: 0.340 local terms energy: -74.908710 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -5.260 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -104.592701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.592701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.592701 (E_RNA) where: Base-Base interactions energy: -38.877 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.338 local terms energy: -65.377738 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -8.868 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -110.746258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.746258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.746258 (E_RNA) where: Base-Base interactions energy: -33.991 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.884 local terms energy: -75.871844 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -7.117 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -338.701113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.701113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.701113 (E_RNA) where: Base-Base interactions energy: -223.234 where: short stacking energy: -97.358 Base-Backbone interact. energy: -0.241 local terms energy: -115.225455 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -31.253 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -311.106717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.106717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.106717 (E_RNA) where: Base-Base interactions energy: -203.719 where: short stacking energy: -98.055 Base-Backbone interact. energy: -1.583 local terms energy: -105.803921 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -29.392 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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -298.863144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.863144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.863144 (E_RNA) where: Base-Base interactions energy: -193.929 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.004 local terms energy: -104.930175 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -29.502 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: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -254.622791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.622791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.622791 (E_RNA) where: Base-Base interactions energy: -154.654 where: short stacking energy: -80.430 Base-Backbone interact. energy: -1.420 local terms energy: -98.549187 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -250.575996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.575996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.575996 (E_RNA) where: Base-Base interactions energy: -167.029 where: short stacking energy: -80.974 Base-Backbone interact. energy: -0.043 local terms energy: -83.504706 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -18.139 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -220.779451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.779451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.779451 (E_RNA) where: Base-Base interactions energy: -129.587 where: short stacking energy: -57.365 Base-Backbone interact. energy: -0.089 local terms energy: -91.103143 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -13.763 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: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -234.603339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.603339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.603339 (E_RNA) where: Base-Base interactions energy: -145.387 where: short stacking energy: -73.929 Base-Backbone interact. energy: -0.777 local terms energy: -88.439442 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -16.607 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: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -126.248019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.248019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.248019 (E_RNA) where: Base-Base interactions energy: -55.764 where: short stacking energy: -48.880 Base-Backbone interact. energy: -0.199 local terms energy: -70.284509 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -99.423687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.423687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.423687 (E_RNA) where: Base-Base interactions energy: -36.450 where: short stacking energy: -31.660 Base-Backbone interact. energy: 0.517 local terms energy: -63.490140 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: 2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -104.418840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.418840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.418840 (E_RNA) where: Base-Base interactions energy: -41.635 where: short stacking energy: -37.536 Base-Backbone interact. energy: -0.170 local terms energy: -62.613797 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: 1.261 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -334.232261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.232261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.232261 (E_RNA) where: Base-Base interactions energy: -222.735 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.327 local terms energy: -111.170383 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -33.109 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: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -312.393077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.393077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.393077 (E_RNA) where: Base-Base interactions energy: -204.613 where: short stacking energy: -97.349 Base-Backbone interact. energy: -1.330 local terms energy: -106.450003 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -31.591 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: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -290.950083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.950083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.950083 (E_RNA) where: Base-Base interactions energy: -186.794 where: short stacking energy: -90.775 Base-Backbone interact. energy: -0.105 local terms energy: -104.051082 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -263.900417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.900417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.900417 (E_RNA) where: Base-Base interactions energy: -163.312 where: short stacking energy: -86.729 Base-Backbone interact. energy: -0.129 local terms energy: -100.458859 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -26.036 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -247.280369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.280369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.280369 (E_RNA) where: Base-Base interactions energy: -163.910 where: short stacking energy: -77.795 Base-Backbone interact. energy: 0.798 local terms energy: -84.169048 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -16.465 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: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -211.395289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.395289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.395289 (E_RNA) where: Base-Base interactions energy: -122.696 where: short stacking energy: -68.145 Base-Backbone interact. energy: -1.287 local terms energy: -87.412595 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -17.782 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -229.316551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.316551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.316551 (E_RNA) where: Base-Base interactions energy: -140.461 where: short stacking energy: -68.435 Base-Backbone interact. energy: -0.353 local terms energy: -88.503266 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -20.819 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: 384 Temperature: 1.250000 Total energy: -118.707493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.707493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.707493 (E_RNA) where: Base-Base interactions energy: -49.917 where: short stacking energy: -47.170 Base-Backbone interact. energy: -0.373 local terms energy: -68.418116 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -108.050297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.050297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.050297 (E_RNA) where: Base-Base interactions energy: -41.162 where: short stacking energy: -36.160 Base-Backbone interact. energy: 1.540 local terms energy: -68.428239 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -107.520344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.520344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.520344 (E_RNA) where: Base-Base interactions energy: -46.516 where: short stacking energy: -43.568 Base-Backbone interact. energy: -0.174 local terms energy: -60.830711 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -5.309 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -335.173273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.173273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.173273 (E_RNA) where: Base-Base interactions energy: -226.650 where: short stacking energy: -106.409 Base-Backbone interact. energy: -0.020 local terms energy: -108.504086 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -32.215 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -308.635027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.635027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.635027 (E_RNA) where: Base-Base interactions energy: -199.301 where: short stacking energy: -98.738 Base-Backbone interact. energy: 0.322 local terms energy: -109.656222 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -29.190 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: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -300.912145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.912145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.912145 (E_RNA) where: Base-Base interactions energy: -193.264 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.299 local terms energy: -107.349206 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -254.839149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.839149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.839149 (E_RNA) where: Base-Base interactions energy: -169.258 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.092 local terms energy: -85.489351 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -14.003 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: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -253.449904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.449904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.449904 (E_RNA) where: Base-Base interactions energy: -160.357 where: short stacking energy: -78.304 Base-Backbone interact. energy: -0.033 local terms energy: -93.059835 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -253.833334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.833334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.833334 (E_RNA) where: Base-Base interactions energy: -158.970 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.436 local terms energy: -94.426921 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -24.493 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -191.922253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.922253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.922253 (E_RNA) where: Base-Base interactions energy: -119.250 where: short stacking energy: -58.251 Base-Backbone interact. energy: -1.314 local terms energy: -71.358304 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -12.252 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -120.912172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.912172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.912172 (E_RNA) where: Base-Base interactions energy: -54.729 where: short stacking energy: -44.101 Base-Backbone interact. energy: 1.018 local terms energy: -67.201243 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -2.913 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: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -118.704045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.704045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.704045 (E_RNA) where: Base-Base interactions energy: -44.385 where: short stacking energy: -41.555 Base-Backbone interact. energy: -0.396 local terms energy: -73.923491 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -100.235595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.235595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.235595 (E_RNA) where: Base-Base interactions energy: -35.351 where: short stacking energy: -34.656 Base-Backbone interact. energy: 2.799 local terms energy: -67.683438 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -4.250 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -325.407895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.407895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.407895 (E_RNA) where: Base-Base interactions energy: -215.560 where: short stacking energy: -94.872 Base-Backbone interact. energy: -0.292 local terms energy: -109.555843 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -306.312574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.312574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.312574 (E_RNA) where: Base-Base interactions energy: -197.840 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.448 local terms energy: -108.024938 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -28.409 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -292.529332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.529332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.529332 (E_RNA) where: Base-Base interactions energy: -193.071 where: short stacking energy: -91.802 Base-Backbone interact. energy: -0.077 local terms energy: -99.380943 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -263.146565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.146565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.146565 (E_RNA) where: Base-Base interactions energy: -173.698 where: short stacking energy: -82.677 Base-Backbone interact. energy: -0.148 local terms energy: -89.301367 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -19.798 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: 386 Temperature: 1.100000 Total energy: -251.776505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.776505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.776505 (E_RNA) where: Base-Base interactions energy: -155.242 where: short stacking energy: -79.381 Base-Backbone interact. energy: -0.749 local terms energy: -95.785245 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -15.064 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -231.387779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.387779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.387779 (E_RNA) where: Base-Base interactions energy: -147.918 where: short stacking energy: -60.435 Base-Backbone interact. energy: -0.119 local terms energy: -83.350743 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -10.938 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -179.446210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.446210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.446210 (E_RNA) where: Base-Base interactions energy: -107.920 where: short stacking energy: -55.814 Base-Backbone interact. energy: -1.329 local terms energy: -70.197452 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -6.495 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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -121.007489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.007489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.007489 (E_RNA) where: Base-Base interactions energy: -48.353 where: short stacking energy: -34.510 Base-Backbone interact. energy: 0.557 local terms energy: -73.211680 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -5.810 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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -99.316618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.316618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.316618 (E_RNA) where: Base-Base interactions energy: -32.924 where: short stacking energy: -32.924 Base-Backbone interact. energy: 0.001 local terms energy: -66.393721 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -5.641 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: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -102.827139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.827139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.827139 (E_RNA) where: Base-Base interactions energy: -47.236 where: short stacking energy: -40.130 Base-Backbone interact. energy: 0.413 local terms energy: -56.004631 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -3.064 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: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -333.286260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.286260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.286260 (E_RNA) where: Base-Base interactions energy: -219.649 where: short stacking energy: -94.516 Base-Backbone interact. energy: -0.131 local terms energy: -113.506444 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -303.718196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.718196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.718196 (E_RNA) where: Base-Base interactions energy: -201.417 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.805 local terms energy: -101.496411 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -29.601 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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -304.087867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.087867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.087867 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -92.573 Base-Backbone interact. energy: -0.564 local terms energy: -108.981538 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -28.937 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: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -265.942121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.942121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.942121 (E_RNA) where: Base-Base interactions energy: -173.642 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.856 local terms energy: -91.443670 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -18.062 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -252.302362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.302362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.302362 (E_RNA) where: Base-Base interactions energy: -169.023 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.364 local terms energy: -82.915211 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -18.876 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -249.447759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.447759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.447759 (E_RNA) where: Base-Base interactions energy: -164.261 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.057 local terms energy: -85.128842 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -191.673552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.673552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.673552 (E_RNA) where: Base-Base interactions energy: -110.636 where: short stacking energy: -65.084 Base-Backbone interact. energy: 1.258 local terms energy: -82.294901 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -111.792943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.792943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.792943 (E_RNA) where: Base-Base interactions energy: -46.372 where: short stacking energy: -46.372 Base-Backbone interact. energy: -0.208 local terms energy: -65.212636 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -108.000458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.000458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.000458 (E_RNA) where: Base-Base interactions energy: -42.574 where: short stacking energy: -42.574 Base-Backbone interact. energy: -0.085 local terms energy: -65.341814 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -12.807 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -109.783659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.783659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.783659 (E_RNA) where: Base-Base interactions energy: -44.045 where: short stacking energy: -33.601 Base-Backbone interact. energy: 0.851 local terms energy: -66.589871 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -3.962 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -327.891069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.891069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.891069 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.091 local terms energy: -118.309185 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -31.642 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -331.641185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.641185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.641185 (E_RNA) where: Base-Base interactions energy: -218.580 where: short stacking energy: -100.226 Base-Backbone interact. energy: -0.002 local terms energy: -113.059113 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -28.846 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: 388 Temperature: 1.000000 Total energy: -262.283787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.283787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.283787 (E_RNA) where: Base-Base interactions energy: -172.837 where: short stacking energy: -83.161 Base-Backbone interact. energy: -0.250 local terms energy: -89.196933 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -13.572 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: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -281.252426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.252426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.252426 (E_RNA) where: Base-Base interactions energy: -182.271 where: short stacking energy: -90.002 Base-Backbone interact. energy: -0.008 local terms energy: -98.974028 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -24.560 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: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -246.169954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.169954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.169954 (E_RNA) where: Base-Base interactions energy: -166.497 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.249 local terms energy: -79.424604 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -244.840444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.840444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.840444 (E_RNA) where: Base-Base interactions energy: -150.455 where: short stacking energy: -79.598 Base-Backbone interact. energy: -0.215 local terms energy: -94.170843 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -21.450 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: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -205.428082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.428082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.428082 (E_RNA) where: Base-Base interactions energy: -128.310 where: short stacking energy: -74.441 Base-Backbone interact. energy: 0.626 local terms energy: -77.744050 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -12.718 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: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -117.880058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.880058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.880058 (E_RNA) where: Base-Base interactions energy: -42.213 where: short stacking energy: -42.213 Base-Backbone interact. energy: -0.438 local terms energy: -75.229080 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.139 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -111.527758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.527758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.527758 (E_RNA) where: Base-Base interactions energy: -45.691 where: short stacking energy: -41.194 Base-Backbone interact. energy: 1.677 local terms energy: -67.513434 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -111.901610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.901610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.901610 (E_RNA) where: Base-Base interactions energy: -48.360 where: short stacking energy: -38.672 Base-Backbone interact. energy: 0.433 local terms energy: -63.974558 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -4.240 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -320.380585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.380585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.380585 (E_RNA) where: Base-Base interactions energy: -206.902 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.570 local terms energy: -112.908466 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -31.588 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: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -326.501428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.501428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.501428 (E_RNA) where: Base-Base interactions energy: -217.387 where: short stacking energy: -95.009 Base-Backbone interact. energy: -0.635 local terms energy: -108.479747 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -281.294295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.294295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.294295 (E_RNA) where: Base-Base interactions energy: -194.084 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.088 local terms energy: -87.122386 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -17.404 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: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -265.243938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.243938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.243938 (E_RNA) where: Base-Base interactions energy: -160.976 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.708 local terms energy: -103.560234 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -244.762479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.762479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.762479 (E_RNA) where: Base-Base interactions energy: -159.815 where: short stacking energy: -71.227 Base-Backbone interact. energy: -0.256 local terms energy: -84.691750 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -15.170 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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -220.680456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.680456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.680456 (E_RNA) where: Base-Base interactions energy: -133.252 where: short stacking energy: -76.387 Base-Backbone interact. energy: -0.259 local terms energy: -87.169234 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -17.007 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -230.650497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.650497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.650497 (E_RNA) where: Base-Base interactions energy: -150.237 where: short stacking energy: -74.130 Base-Backbone interact. energy: -1.170 local terms energy: -79.243486 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -18.559 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -124.414935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.414935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.414935 (E_RNA) where: Base-Base interactions energy: -51.841 where: short stacking energy: -45.211 Base-Backbone interact. energy: -0.183 local terms energy: -72.390123 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -5.775 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -122.891452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.891452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.891452 (E_RNA) where: Base-Base interactions energy: -61.074 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.820 local terms energy: -60.998074 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -6.464 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -2.956 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -103.081087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.081087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.081087 (E_RNA) where: Base-Base interactions energy: -40.479 where: short stacking energy: -36.670 Base-Backbone interact. energy: -0.362 local terms energy: -62.240464 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -327.275526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.275526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.275526 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -92.623 Base-Backbone interact. energy: -0.131 local terms energy: -109.946640 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -30.993 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -308.079735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.079735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.079735 (E_RNA) where: Base-Base interactions energy: -201.549 where: short stacking energy: -101.269 Base-Backbone interact. energy: -0.001 local terms energy: -106.530012 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -319.305676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.305676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.305676 (E_RNA) where: Base-Base interactions energy: -205.135 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.190 local terms energy: -113.980571 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -32.115 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -255.182174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.182174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.182174 (E_RNA) where: Base-Base interactions energy: -163.748 where: short stacking energy: -77.029 Base-Backbone interact. energy: 2.730 local terms energy: -94.164112 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -247.143590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.143590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.143590 (E_RNA) where: Base-Base interactions energy: -157.273 where: short stacking energy: -75.007 Base-Backbone interact. energy: 0.547 local terms energy: -90.417658 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -15.525 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: 390 Temperature: 1.150000 Total energy: -195.311634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.311634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.311634 (E_RNA) where: Base-Base interactions energy: -127.725 where: short stacking energy: -69.656 Base-Backbone interact. energy: 0.684 local terms energy: -68.270302 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -11.576 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -218.712581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.712581 (E_RNA) where: Base-Base interactions energy: -134.474 where: short stacking energy: -60.459 Base-Backbone interact. energy: -0.921 local terms energy: -83.318228 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -133.684161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.684161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.684161 (E_RNA) where: Base-Base interactions energy: -61.517 where: short stacking energy: -54.591 Base-Backbone interact. energy: -2.096 local terms energy: -70.071186 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -12.615 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -118.995727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.995727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.995727 (E_RNA) where: Base-Base interactions energy: -58.161 where: short stacking energy: -35.628 Base-Backbone interact. energy: -0.109 local terms energy: -60.725574 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -108.037293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.037293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.037293 (E_RNA) where: Base-Base interactions energy: -38.069 where: short stacking energy: -32.900 Base-Backbone interact. energy: -1.533 local terms energy: -68.435333 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -341.281233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.281233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.281233 (E_RNA) where: Base-Base interactions energy: -224.806 where: short stacking energy: -102.925 Base-Backbone interact. energy: -0.310 local terms energy: -116.164771 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -31.564 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: 391 Temperature: 0.950000 Total energy: -318.506619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.506619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.506619 (E_RNA) where: Base-Base interactions energy: -201.152 where: short stacking energy: -94.108 Base-Backbone interact. energy: -0.010 local terms energy: -117.344521 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -30.978 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: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -305.304427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.304427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.304427 (E_RNA) where: Base-Base interactions energy: -206.366 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.960 local terms energy: -97.978262 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -29.944 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -269.209650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.209650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.209650 (E_RNA) where: Base-Base interactions energy: -168.566 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.076 local terms energy: -100.568005 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -22.360 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -255.710302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.710302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.710302 (E_RNA) where: Base-Base interactions energy: -166.986 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.213 local terms energy: -88.511317 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -16.216 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: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -180.027939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.027939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.027939 (E_RNA) where: Base-Base interactions energy: -113.287 where: short stacking energy: -56.258 Base-Backbone interact. energy: -0.484 local terms energy: -66.257544 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -195.346097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.346097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.346097 (E_RNA) where: Base-Base interactions energy: -112.853 where: short stacking energy: -61.072 Base-Backbone interact. energy: -0.168 local terms energy: -82.324651 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -15.272 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -108.552802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.552802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.552802 (E_RNA) where: Base-Base interactions energy: -45.877 where: short stacking energy: -31.726 Base-Backbone interact. energy: 0.876 local terms energy: -63.552040 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -108.004818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.004818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.004818 (E_RNA) where: Base-Base interactions energy: -38.748 where: short stacking energy: -32.165 Base-Backbone interact. energy: 1.126 local terms energy: -70.382440 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -8.844 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: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -126.085630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.085630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.085630 (E_RNA) where: Base-Base interactions energy: -50.775 where: short stacking energy: -39.359 Base-Backbone interact. energy: 2.135 local terms energy: -77.446105 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -11.969 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -332.314365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.314365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.314365 (E_RNA) where: Base-Base interactions energy: -229.955 where: short stacking energy: -103.310 Base-Backbone interact. energy: -1.298 local terms energy: -101.061313 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -31.386 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: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -314.802758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.802758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.802758 (E_RNA) where: Base-Base interactions energy: -206.645 where: short stacking energy: -102.586 Base-Backbone interact. energy: -0.800 local terms energy: -107.358372 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -30.713 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: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -307.349694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.349694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.349694 (E_RNA) where: Base-Base interactions energy: -200.971 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.104 local terms energy: -106.274799 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -28.426 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -261.745142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.745142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.745142 (E_RNA) where: Base-Base interactions energy: -173.147 where: short stacking energy: -80.621 Base-Backbone interact. energy: -0.188 local terms energy: -88.410529 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -23.021 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: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -241.996879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.996879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.996879 (E_RNA) where: Base-Base interactions energy: -162.796 where: short stacking energy: -75.349 Base-Backbone interact. energy: 0.195 local terms energy: -79.395616 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -14.121 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -189.324368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.324368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.324368 (E_RNA) where: Base-Base interactions energy: -107.970 where: short stacking energy: -68.859 Base-Backbone interact. energy: 0.208 local terms energy: -81.562311 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -229.757770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.757770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.757770 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -74.766 Base-Backbone interact. energy: 0.250 local terms energy: -84.317238 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -118.562231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.562231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.562231 (E_RNA) where: Base-Base interactions energy: -45.630 where: short stacking energy: -33.179 Base-Backbone interact. energy: -0.181 local terms energy: -72.751536 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.016 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -110.410471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.410471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.410471 (E_RNA) where: Base-Base interactions energy: -41.334 where: short stacking energy: -40.288 Base-Backbone interact. energy: -0.203 local terms energy: -68.872871 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -104.552484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.552484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.552484 (E_RNA) where: Base-Base interactions energy: -46.194 where: short stacking energy: -39.643 Base-Backbone interact. energy: -0.491 local terms energy: -57.867200 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: 0.019 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: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -336.636154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.636154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.636154 (E_RNA) where: Base-Base interactions energy: -222.816 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.009 local terms energy: -113.811448 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -31.267 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: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -312.772072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.772072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.772072 (E_RNA) where: Base-Base interactions energy: -197.956 where: short stacking energy: -103.446 Base-Backbone interact. energy: -0.019 local terms energy: -114.797368 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -298.230628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.230628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.230628 (E_RNA) where: Base-Base interactions energy: -193.254 where: short stacking energy: -96.126 Base-Backbone interact. energy: 2.123 local terms energy: -107.100257 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -28.793 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -245.767196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.767196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.767196 (E_RNA) where: Base-Base interactions energy: -165.386 where: short stacking energy: -80.431 Base-Backbone interact. energy: -0.234 local terms energy: -80.147055 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -243.778680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.778680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.778680 (E_RNA) where: Base-Base interactions energy: -167.848 where: short stacking energy: -66.977 Base-Backbone interact. energy: 1.787 local terms energy: -77.718396 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -199.471711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.471711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.471711 (E_RNA) where: Base-Base interactions energy: -126.536 where: short stacking energy: -57.693 Base-Backbone interact. energy: -0.023 local terms energy: -72.912466 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -13.277 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: 393 Temperature: 1.200000 Total energy: -207.161275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.161275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.161275 (E_RNA) where: Base-Base interactions energy: -120.457 where: short stacking energy: -46.243 Base-Backbone interact. energy: -0.169 local terms energy: -86.535655 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -12.045 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -137.269749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.269749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.269749 (E_RNA) where: Base-Base interactions energy: -78.566 where: short stacking energy: -48.071 Base-Backbone interact. energy: -0.165 local terms energy: -58.538353 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -3.587 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: 393 Temperature: 1.300000 Total energy: -106.624859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.624859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.624859 (E_RNA) where: Base-Base interactions energy: -41.989 where: short stacking energy: -25.914 Base-Backbone interact. energy: -0.241 local terms energy: -64.394322 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -3.563 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -106.059227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.059227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.059227 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -41.583 Base-Backbone interact. energy: -0.187 local terms energy: -62.989525 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -6.734 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -345.533973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.533973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.533973 (E_RNA) where: Base-Base interactions energy: -233.038 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.076 local terms energy: -112.420200 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -30.564 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: 394 Temperature: 0.950000 Total energy: -310.226164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.226164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.226164 (E_RNA) where: Base-Base interactions energy: -202.038 where: short stacking energy: -102.163 Base-Backbone interact. energy: -0.328 local terms energy: -107.860051 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -277.543822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.543822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.543822 (E_RNA) where: Base-Base interactions energy: -173.636 where: short stacking energy: -89.347 Base-Backbone interact. energy: -1.107 local terms energy: -102.800890 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -25.256 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: 394 Temperature: 1.050000 Total energy: -255.989109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.989109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.989109 (E_RNA) where: Base-Base interactions energy: -166.781 where: short stacking energy: -76.771 Base-Backbone interact. energy: -0.437 local terms energy: -88.771277 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -15.721 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: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -244.416828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.416828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.416828 (E_RNA) where: Base-Base interactions energy: -165.834 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.334 local terms energy: -78.248314 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -10.297 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -218.925188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.925188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.925188 (E_RNA) where: Base-Base interactions energy: -115.448 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.021 local terms energy: -103.456845 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -16.587 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -210.322917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.322917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.322917 (E_RNA) where: Base-Base interactions energy: -124.804 where: short stacking energy: -66.427 Base-Backbone interact. energy: -0.043 local terms energy: -85.476334 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -11.819 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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -114.257754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.257754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.257754 (E_RNA) where: Base-Base interactions energy: -41.316 where: short stacking energy: -39.175 Base-Backbone interact. energy: -0.344 local terms energy: -72.597694 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -16.453 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -113.728382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.728382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.728382 (E_RNA) where: Base-Base interactions energy: -47.722 where: short stacking energy: -23.520 Base-Backbone interact. energy: -1.852 local terms energy: -64.155110 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -101.502862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.502862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.502862 (E_RNA) where: Base-Base interactions energy: -37.354 where: short stacking energy: -37.354 Base-Backbone interact. energy: -0.039 local terms energy: -64.110283 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: 1.259 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -336.670179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.670179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.670179 (E_RNA) where: Base-Base interactions energy: -224.824 where: short stacking energy: -95.945 Base-Backbone interact. energy: -0.115 local terms energy: -111.730926 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -28.993 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: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -310.065505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.065505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.065505 (E_RNA) where: Base-Base interactions energy: -208.494 where: short stacking energy: -104.156 Base-Backbone interact. energy: -0.434 local terms energy: -101.138216 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -30.165 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: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -282.139120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.139120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.139120 (E_RNA) where: Base-Base interactions energy: -183.563 where: short stacking energy: -84.327 Base-Backbone interact. energy: -0.044 local terms energy: -98.532322 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -13.668 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -268.354552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.354552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.354552 (E_RNA) where: Base-Base interactions energy: -179.829 where: short stacking energy: -74.375 Base-Backbone interact. energy: 1.019 local terms energy: -89.544796 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -20.033 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -261.535554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.535554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.535554 (E_RNA) where: Base-Base interactions energy: -178.954 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.053 local terms energy: -82.528687 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -11.809 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -248.661301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.661301 (E_RNA) where: Base-Base interactions energy: -152.222 where: short stacking energy: -78.552 Base-Backbone interact. energy: 0.707 local terms energy: -97.146374 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -24.729 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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -199.036570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.036570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.036570 (E_RNA) where: Base-Base interactions energy: -117.348 where: short stacking energy: -58.134 Base-Backbone interact. energy: -1.164 local terms energy: -80.524273 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -141.434368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.434368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.434368 (E_RNA) where: Base-Base interactions energy: -70.634 where: short stacking energy: -42.623 Base-Backbone interact. energy: -0.123 local terms energy: -70.677337 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -2.907 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -117.155091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.155091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.155091 (E_RNA) where: Base-Base interactions energy: -54.386 where: short stacking energy: -41.833 Base-Backbone interact. energy: -0.769 local terms energy: -61.999504 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -105.911475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.911475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.911475 (E_RNA) where: Base-Base interactions energy: -33.773 where: short stacking energy: -27.604 Base-Backbone interact. energy: -0.197 local terms energy: -71.940762 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -5.412 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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -336.606965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.606965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.606965 (E_RNA) where: Base-Base interactions energy: -221.676 where: short stacking energy: -97.842 Base-Backbone interact. energy: -1.364 local terms energy: -113.566449 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -25.381 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: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -304.011912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.011912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.011912 (E_RNA) where: Base-Base interactions energy: -196.043 where: short stacking energy: -96.854 Base-Backbone interact. energy: -0.207 local terms energy: -107.761433 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -259.629010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.629010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.629010 (E_RNA) where: Base-Base interactions energy: -166.397 where: short stacking energy: -79.808 Base-Backbone interact. energy: -0.286 local terms energy: -92.945723 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -16.279 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -297.157871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.157871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.157871 (E_RNA) where: Base-Base interactions energy: -194.648 where: short stacking energy: -91.807 Base-Backbone interact. energy: -0.468 local terms energy: -102.042460 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -26.321 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -252.939127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.939127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.939127 (E_RNA) where: Base-Base interactions energy: -166.399 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.086 local terms energy: -86.453791 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -13.417 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -244.732548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.732548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.732548 (E_RNA) where: Base-Base interactions energy: -162.273 where: short stacking energy: -80.311 Base-Backbone interact. energy: 5.597 local terms energy: -88.056234 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -17.313 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -182.961791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.961791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.961791 (E_RNA) where: Base-Base interactions energy: -98.915 where: short stacking energy: -54.354 Base-Backbone interact. energy: -0.042 local terms energy: -84.005149 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -12.568 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -121.788823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.788823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.788823 (E_RNA) where: Base-Base interactions energy: -46.213 where: short stacking energy: -40.178 Base-Backbone interact. energy: -0.195 local terms energy: -75.381556 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -15.523 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -121.519552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.519552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.519552 (E_RNA) where: Base-Base interactions energy: -56.404 where: short stacking energy: -42.333 Base-Backbone interact. energy: 0.532 local terms energy: -65.647617 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -0.291 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: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -107.849257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.849257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.849257 (E_RNA) where: Base-Base interactions energy: -39.910 where: short stacking energy: -33.312 Base-Backbone interact. energy: -0.266 local terms energy: -67.673256 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -341.100671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.100671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.100671 (E_RNA) where: Base-Base interactions energy: -232.050 where: short stacking energy: -101.060 Base-Backbone interact. energy: 0.364 local terms energy: -109.415055 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -312.128375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.128375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.128375 (E_RNA) where: Base-Base interactions energy: -202.193 where: short stacking energy: -103.098 Base-Backbone interact. energy: -0.512 local terms energy: -109.423657 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -33.933 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -255.497196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.497196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.497196 (E_RNA) where: Base-Base interactions energy: -163.736 where: short stacking energy: -81.402 Base-Backbone interact. energy: -1.376 local terms energy: -90.385042 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -263.486307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.486307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.486307 (E_RNA) where: Base-Base interactions energy: -171.578 where: short stacking energy: -85.180 Base-Backbone interact. energy: -0.095 local terms energy: -91.812438 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -18.093 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: 397 Temperature: 1.100000 Total energy: -281.573378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.573378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.573378 (E_RNA) where: Base-Base interactions energy: -175.100 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.257 local terms energy: -106.216325 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -30.202 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: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -222.178569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.178569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.178569 (E_RNA) where: Base-Base interactions energy: -140.444 where: short stacking energy: -66.603 Base-Backbone interact. energy: -0.604 local terms energy: -81.129979 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -12.795 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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -192.631548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.631548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.631548 (E_RNA) where: Base-Base interactions energy: -114.490 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.112 local terms energy: -78.029937 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -17.077 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -113.361996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.361996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.361996 (E_RNA) where: Base-Base interactions energy: -38.178 where: short stacking energy: -27.598 Base-Backbone interact. energy: -0.474 local terms energy: -74.710710 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: 2.501 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -119.258118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.258118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.258118 (E_RNA) where: Base-Base interactions energy: -58.965 where: short stacking energy: -34.161 Base-Backbone interact. energy: -0.116 local terms energy: -60.176637 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -9.163 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -99.747684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.747684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.747684 (E_RNA) where: Base-Base interactions energy: -35.293 where: short stacking energy: -35.293 Base-Backbone interact. energy: -0.846 local terms energy: -63.607910 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -3.045 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -337.107445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.107445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.107445 (E_RNA) where: Base-Base interactions energy: -221.185 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.059 local terms energy: -115.864150 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -307.674110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.674110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.674110 (E_RNA) where: Base-Base interactions energy: -198.660 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.039 local terms energy: -108.975118 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -30.888 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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -261.789107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.789107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.789107 (E_RNA) where: Base-Base interactions energy: -167.524 where: short stacking energy: -78.759 Base-Backbone interact. energy: -0.789 local terms energy: -93.476299 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -254.050831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.050831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.050831 (E_RNA) where: Base-Base interactions energy: -161.407 where: short stacking energy: -73.317 Base-Backbone interact. energy: -0.066 local terms energy: -92.578082 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -299.172138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.172138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.172138 (E_RNA) where: Base-Base interactions energy: -191.550 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.066 local terms energy: -107.555756 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -31.742 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: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -233.076645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.076645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.076645 (E_RNA) where: Base-Base interactions energy: -145.981 where: short stacking energy: -76.960 Base-Backbone interact. energy: -0.190 local terms energy: -86.905460 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -178.935547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.935547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.935547 (E_RNA) where: Base-Base interactions energy: -107.067 where: short stacking energy: -56.356 Base-Backbone interact. energy: 0.499 local terms energy: -72.367072 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -149.551727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.551727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.551727 (E_RNA) where: Base-Base interactions energy: -85.921 where: short stacking energy: -33.186 Base-Backbone interact. energy: -0.195 local terms energy: -63.436051 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: 3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -120.380898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.380898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.380898 (E_RNA) where: Base-Base interactions energy: -59.039 where: short stacking energy: -39.781 Base-Backbone interact. energy: 0.945 local terms energy: -62.286830 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -91.326793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.326793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.326793 (E_RNA) where: Base-Base interactions energy: -24.981 where: short stacking energy: -19.114 Base-Backbone interact. energy: -0.425 local terms energy: -65.920637 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: 8.330 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -336.818285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.818285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.818285 (E_RNA) where: Base-Base interactions energy: -234.903 where: short stacking energy: -100.697 Base-Backbone interact. energy: -0.040 local terms energy: -101.875697 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -26.896 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: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -296.652717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.652717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.652717 (E_RNA) where: Base-Base interactions energy: -186.183 where: short stacking energy: -98.534 Base-Backbone interact. energy: 0.094 local terms energy: -110.563814 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -27.840 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -268.727692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.727692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.727692 (E_RNA) where: Base-Base interactions energy: -174.867 where: short stacking energy: -88.294 Base-Backbone interact. energy: -1.636 local terms energy: -92.224474 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -311.206160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.206160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.206160 (E_RNA) where: Base-Base interactions energy: -207.777 where: short stacking energy: -103.441 Base-Backbone interact. energy: -0.234 local terms energy: -103.195637 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -30.076 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -249.968125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.968125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.968125 (E_RNA) where: Base-Base interactions energy: -152.900 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.185 local terms energy: -96.883310 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -19.139 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -240.110477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.110477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.110477 (E_RNA) where: Base-Base interactions energy: -154.673 where: short stacking energy: -66.182 Base-Backbone interact. energy: 1.239 local terms energy: -86.676296 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -196.059250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.059250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.059250 (E_RNA) where: Base-Base interactions energy: -105.307 where: short stacking energy: -64.242 Base-Backbone interact. energy: 0.135 local terms energy: -90.887831 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -16.469 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: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -110.645002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.645002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.645002 (E_RNA) where: Base-Base interactions energy: -40.445 where: short stacking energy: -38.792 Base-Backbone interact. energy: -1.159 local terms energy: -69.040860 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -126.815469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.815469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.815469 (E_RNA) where: Base-Base interactions energy: -63.046 where: short stacking energy: -37.909 Base-Backbone interact. energy: -0.244 local terms energy: -63.526090 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -1.118 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -98.487074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.487074 (E_RNA) where: Base-Base interactions energy: -45.150 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.351 local terms energy: -52.985905 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -1.016 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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -335.939895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.939895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.939895 (E_RNA) where: Base-Base interactions energy: -226.096 where: short stacking energy: -92.728 Base-Backbone interact. energy: -0.083 local terms energy: -109.760264 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -28.067 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -299.406485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.406485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.406485 (E_RNA) where: Base-Base interactions energy: -199.985 where: short stacking energy: -101.430 Base-Backbone interact. energy: -0.013 local terms energy: -99.409069 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -26.593 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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -304.709456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.709456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.709456 (E_RNA) where: Base-Base interactions energy: -194.521 where: short stacking energy: -103.683 Base-Backbone interact. energy: 0.226 local terms energy: -110.413910 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -263.344065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.344065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.344065 (E_RNA) where: Base-Base interactions energy: -166.332 where: short stacking energy: -83.795 Base-Backbone interact. energy: -1.239 local terms energy: -95.773798 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -248.331495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.331495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.331495 (E_RNA) where: Base-Base interactions energy: -156.393 where: short stacking energy: -77.301 Base-Backbone interact. energy: -0.122 local terms energy: -91.816357 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -18.533 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: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -245.190329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.190329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.190329 (E_RNA) where: Base-Base interactions energy: -158.385 where: short stacking energy: -80.797 Base-Backbone interact. energy: -0.153 local terms energy: -86.652578 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -24.513 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -118.464757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.464757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.464757 (E_RNA) where: Base-Base interactions energy: -46.052 where: short stacking energy: -34.178 Base-Backbone interact. energy: -0.163 local terms energy: -72.249919 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -11.432 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -191.968651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.968651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.968651 (E_RNA) where: Base-Base interactions energy: -99.502 where: short stacking energy: -53.732 Base-Backbone interact. energy: -0.116 local terms energy: -92.350356 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -15.818 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: 400 Temperature: 1.300000 Total energy: -116.108152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.108152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.108152 (E_RNA) where: Base-Base interactions energy: -54.158 where: short stacking energy: -34.789 Base-Backbone interact. energy: -0.220 local terms energy: -61.730157 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -10.336 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -96.109234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.109234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.109234 (E_RNA) where: Base-Base interactions energy: -46.295 where: short stacking energy: -33.693 Base-Backbone interact. energy: -0.797 local terms energy: -49.016959 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: 2.340 tors. eta vs tors. theta energy: 5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -338.326980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.326980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.326980 (E_RNA) where: Base-Base interactions energy: -229.758 where: short stacking energy: -95.550 Base-Backbone interact. energy: -0.033 local terms energy: -108.536097 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -28.436 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -311.171591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.171591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.171591 (E_RNA) where: Base-Base interactions energy: -196.369 where: short stacking energy: -95.260 Base-Backbone interact. energy: 0.439 local terms energy: -115.241306 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -26.999 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -307.750705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.750705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.750705 (E_RNA) where: Base-Base interactions energy: -195.332 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.414 local terms energy: -112.005001 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -32.732 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: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -255.655084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.655084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.655084 (E_RNA) where: Base-Base interactions energy: -162.180 where: short stacking energy: -76.397 Base-Backbone interact. energy: 0.968 local terms energy: -94.442942 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -17.821 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -237.909051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.909051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.909051 (E_RNA) where: Base-Base interactions energy: -137.810 where: short stacking energy: -59.533 Base-Backbone interact. energy: -1.459 local terms energy: -98.640500 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -14.388 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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -235.858503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.858503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.858503 (E_RNA) where: Base-Base interactions energy: -144.104 where: short stacking energy: -68.564 Base-Backbone interact. energy: -0.394 local terms energy: -91.360121 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -119.660231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.660231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.660231 (E_RNA) where: Base-Base interactions energy: -48.419 where: short stacking energy: -48.419 Base-Backbone interact. energy: 1.115 local terms energy: -72.356453 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -163.937101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.937101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.937101 (E_RNA) where: Base-Base interactions energy: -98.171 where: short stacking energy: -52.810 Base-Backbone interact. energy: -0.419 local terms energy: -65.346909 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -5.934 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -108.021007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.021007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.021007 (E_RNA) where: Base-Base interactions energy: -47.448 where: short stacking energy: -32.527 Base-Backbone interact. energy: -0.437 local terms energy: -60.136334 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: 1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -180.506171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.506171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.506171 (E_RNA) where: Base-Base interactions energy: -105.043 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.399 local terms energy: -75.063905 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -8.996 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -343.309096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.309096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.309096 (E_RNA) where: Base-Base interactions energy: -241.648 where: short stacking energy: -97.319 Base-Backbone interact. energy: -0.037 local terms energy: -101.623626 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -305.637155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.637155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.637155 (E_RNA) where: Base-Base interactions energy: -203.762 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.669 local terms energy: -101.206671 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -28.565 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: 402 Temperature: 1.000000 Total energy: -310.730208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.730208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.730208 (E_RNA) where: Base-Base interactions energy: -207.963 where: short stacking energy: -103.631 Base-Backbone interact. energy: -0.143 local terms energy: -102.623783 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -265.622513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.622513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.622513 (E_RNA) where: Base-Base interactions energy: -178.813 where: short stacking energy: -78.309 Base-Backbone interact. energy: 0.066 local terms energy: -86.874948 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -259.019611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.019611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.019611 (E_RNA) where: Base-Base interactions energy: -175.496 where: short stacking energy: -76.822 Base-Backbone interact. energy: -0.253 local terms energy: -83.270540 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -229.244248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.244248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.244248 (E_RNA) where: Base-Base interactions energy: -144.557 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.324 local terms energy: -84.362941 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -8.933 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -176.971667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.971667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.971667 (E_RNA) where: Base-Base interactions energy: -103.947 where: short stacking energy: -59.424 Base-Backbone interact. energy: -1.046 local terms energy: -71.978462 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -184.151392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.151392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.151392 (E_RNA) where: Base-Base interactions energy: -109.983 where: short stacking energy: -49.578 Base-Backbone interact. energy: -0.245 local terms energy: -73.924016 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.324 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -172.016339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.016339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.016339 (E_RNA) where: Base-Base interactions energy: -96.928 where: short stacking energy: -49.033 Base-Backbone interact. energy: -0.252 local terms energy: -74.836444 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -107.473966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.473966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.473966 (E_RNA) where: Base-Base interactions energy: -35.855 where: short stacking energy: -35.855 Base-Backbone interact. energy: -0.698 local terms energy: -70.920961 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -339.133637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.133637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.133637 (E_RNA) where: Base-Base interactions energy: -227.478 where: short stacking energy: -91.544 Base-Backbone interact. energy: -0.159 local terms energy: -111.496664 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -18.310 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: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -320.747005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.747005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.747005 (E_RNA) where: Base-Base interactions energy: -212.544 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.015 local terms energy: -108.187400 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -32.166 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -296.566857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.566857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.566857 (E_RNA) where: Base-Base interactions energy: -199.076 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.419 local terms energy: -97.072341 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -13.251 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: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -248.975300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.975300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.975300 (E_RNA) where: Base-Base interactions energy: -149.928 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.632 local terms energy: -98.415077 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -253.248640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.248640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.248640 (E_RNA) where: Base-Base interactions energy: -153.658 where: short stacking energy: -79.751 Base-Backbone interact. energy: -0.473 local terms energy: -99.117646 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -13.511 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -222.774570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.774570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.774570 (E_RNA) where: Base-Base interactions energy: -140.590 where: short stacking energy: -63.298 Base-Backbone interact. energy: -1.497 local terms energy: -80.687651 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -8.459 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -175.617874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.617874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.617874 (E_RNA) where: Base-Base interactions energy: -103.069 where: short stacking energy: -46.171 Base-Backbone interact. energy: -0.578 local terms energy: -71.970320 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -227.884838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.884838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.884838 (E_RNA) where: Base-Base interactions energy: -144.861 where: short stacking energy: -66.142 Base-Backbone interact. energy: -0.231 local terms energy: -82.793210 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -159.905546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.905546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.905546 (E_RNA) where: Base-Base interactions energy: -93.376 where: short stacking energy: -53.115 Base-Backbone interact. energy: -1.010 local terms energy: -65.519357 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -10.840 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -109.233324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.233324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.233324 (E_RNA) where: Base-Base interactions energy: -42.916 where: short stacking energy: -31.032 Base-Backbone interact. energy: -0.292 local terms energy: -66.025613 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -6.246 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -339.226444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.226444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.226444 (E_RNA) where: Base-Base interactions energy: -228.487 where: short stacking energy: -98.511 Base-Backbone interact. energy: -0.161 local terms energy: -110.577792 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -30.404 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: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -306.522053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.522053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.522053 (E_RNA) where: Base-Base interactions energy: -196.639 where: short stacking energy: -96.374 Base-Backbone interact. energy: 0.077 local terms energy: -109.960046 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -30.984 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -295.028538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.028538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.028538 (E_RNA) where: Base-Base interactions energy: -189.914 where: short stacking energy: -84.733 Base-Backbone interact. energy: -0.014 local terms energy: -105.100260 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -32.517 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: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -247.819916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.819916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.819916 (E_RNA) where: Base-Base interactions energy: -154.706 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.123 local terms energy: -92.991217 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -17.511 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -247.572068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.572068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.572068 (E_RNA) where: Base-Base interactions energy: -158.615 where: short stacking energy: -79.500 Base-Backbone interact. energy: -1.230 local terms energy: -87.726779 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -17.198 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -226.766910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.766910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.766910 (E_RNA) where: Base-Base interactions energy: -143.289 where: short stacking energy: -58.827 Base-Backbone interact. energy: -1.180 local terms energy: -82.298006 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -14.696 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -243.337671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.337671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.337671 (E_RNA) where: Base-Base interactions energy: -154.926 where: short stacking energy: -72.129 Base-Backbone interact. energy: -0.019 local terms energy: -88.392236 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -18.769 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: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -187.699291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.699291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.699291 (E_RNA) where: Base-Base interactions energy: -101.683 where: short stacking energy: -50.798 Base-Backbone interact. energy: -0.129 local terms energy: -85.888077 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -110.341792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.341792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.341792 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -23.051 Base-Backbone interact. energy: -0.690 local terms energy: -71.297033 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -150.935793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.935793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.935793 (E_RNA) where: Base-Base interactions energy: -80.938 where: short stacking energy: -38.941 Base-Backbone interact. energy: -0.983 local terms energy: -69.015141 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -347.086638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.086638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.086638 (E_RNA) where: Base-Base interactions energy: -230.849 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.006 local terms energy: -116.231602 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -33.158 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: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -303.978629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.978629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.978629 (E_RNA) where: Base-Base interactions energy: -200.062 where: short stacking energy: -91.508 Base-Backbone interact. energy: -0.511 local terms energy: -103.405153 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -306.757376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.757376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.757376 (E_RNA) where: Base-Base interactions energy: -205.003 where: short stacking energy: -96.831 Base-Backbone interact. energy: -0.002 local terms energy: -101.752600 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -258.936194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.936194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.936194 (E_RNA) where: Base-Base interactions energy: -167.062 where: short stacking energy: -82.106 Base-Backbone interact. energy: -1.074 local terms energy: -90.800351 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -21.167 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -247.346875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.346875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.346875 (E_RNA) where: Base-Base interactions energy: -157.068 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.186 local terms energy: -90.092765 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -22.001 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -239.279138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.279138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.279138 (E_RNA) where: Base-Base interactions energy: -142.246 where: short stacking energy: -74.152 Base-Backbone interact. energy: 0.018 local terms energy: -97.050771 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -18.740 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -214.084342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.084342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.084342 (E_RNA) where: Base-Base interactions energy: -135.948 where: short stacking energy: -56.565 Base-Backbone interact. energy: -0.247 local terms energy: -77.888644 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -12.442 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: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -203.432514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.432514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.432514 (E_RNA) where: Base-Base interactions energy: -131.864 where: short stacking energy: -64.555 Base-Backbone interact. energy: -0.327 local terms energy: -71.241259 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -6.374 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -150.265171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.265171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.265171 (E_RNA) where: Base-Base interactions energy: -87.204 where: short stacking energy: -58.526 Base-Backbone interact. energy: -0.106 local terms energy: -62.955119 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -2.803 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -108.566130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.566130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.566130 (E_RNA) where: Base-Base interactions energy: -53.326 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.229 local terms energy: -55.011102 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -8.286 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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -336.133203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.133203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.133203 (E_RNA) where: Base-Base interactions energy: -224.332 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.002 local terms energy: -111.799554 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -30.955 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -318.723009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.723009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.723009 (E_RNA) where: Base-Base interactions energy: -204.322 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.069 local terms energy: -114.331256 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -33.200 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: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -288.295119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.295119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.295119 (E_RNA) where: Base-Base interactions energy: -179.859 where: short stacking energy: -94.548 Base-Backbone interact. energy: -0.185 local terms energy: -108.251751 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -24.019 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: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -294.654311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.654311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.654311 (E_RNA) where: Base-Base interactions energy: -191.942 where: short stacking energy: -93.902 Base-Backbone interact. energy: -1.189 local terms energy: -101.522920 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -26.807 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -250.028980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.028980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.028980 (E_RNA) where: Base-Base interactions energy: -153.706 where: short stacking energy: -69.922 Base-Backbone interact. energy: -1.638 local terms energy: -94.684663 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -17.055 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -238.363348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.363348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.363348 (E_RNA) where: Base-Base interactions energy: -158.783 where: short stacking energy: -69.859 Base-Backbone interact. energy: -0.108 local terms energy: -79.472823 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -14.477 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: 406 Temperature: 1.200000 Total energy: -248.442192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.442192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.442192 (E_RNA) where: Base-Base interactions energy: -154.755 where: short stacking energy: -80.084 Base-Backbone interact. energy: -0.211 local terms energy: -93.476262 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -20.493 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -221.432511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.432511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.432511 (E_RNA) where: Base-Base interactions energy: -146.303 where: short stacking energy: -63.294 Base-Backbone interact. energy: -0.181 local terms energy: -74.948762 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -129.946172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.946172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.946172 (E_RNA) where: Base-Base interactions energy: -58.330 where: short stacking energy: -46.903 Base-Backbone interact. energy: -0.624 local terms energy: -70.992405 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -103.121903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.121903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.121903 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -36.314 Base-Backbone interact. energy: -0.283 local terms energy: -57.189020 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -0.682 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -335.650438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.650438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.650438 (E_RNA) where: Base-Base interactions energy: -226.885 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.429 local terms energy: -108.336739 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -29.815 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -306.679962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.679962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.679962 (E_RNA) where: Base-Base interactions energy: -197.120 where: short stacking energy: -96.524 Base-Backbone interact. energy: -0.460 local terms energy: -109.100298 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -29.750 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: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -285.887112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.887112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.887112 (E_RNA) where: Base-Base interactions energy: -187.975 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.998 local terms energy: -96.914045 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -20.828 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: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -248.390637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.390637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.390637 (E_RNA) where: Base-Base interactions energy: -162.282 where: short stacking energy: -71.582 Base-Backbone interact. energy: -0.156 local terms energy: -85.951967 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -273.909006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.909006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.909006 (E_RNA) where: Base-Base interactions energy: -181.759 where: short stacking energy: -73.341 Base-Backbone interact. energy: -0.545 local terms energy: -91.605129 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -252.203186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.203186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.203186 (E_RNA) where: Base-Base interactions energy: -166.055 where: short stacking energy: -84.796 Base-Backbone interact. energy: -0.029 local terms energy: -86.119366 where: bonds (distance) C4'-P energy: -9.024 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.150 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -235.099246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.099246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.099246 (E_RNA) where: Base-Base interactions energy: -147.988 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.396 local terms energy: -86.715516 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -1.685 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -227.762454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.762454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.762454 (E_RNA) where: Base-Base interactions energy: -144.061 where: short stacking energy: -72.644 Base-Backbone interact. energy: 0.225 local terms energy: -83.926029 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -15.967 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: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -110.923835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.923835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.923835 (E_RNA) where: Base-Base interactions energy: -36.130 where: short stacking energy: -33.839 Base-Backbone interact. energy: -0.204 local terms energy: -74.589167 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -3.878 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -103.416706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.416706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.416706 (E_RNA) where: Base-Base interactions energy: -37.110 where: short stacking energy: -35.768 Base-Backbone interact. energy: 0.188 local terms energy: -66.494482 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -4.631 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: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -338.519032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.519032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.519032 (E_RNA) where: Base-Base interactions energy: -232.974 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.125 local terms energy: -105.419309 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -28.740 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -295.868883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.868883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.868883 (E_RNA) where: Base-Base interactions energy: -196.527 where: short stacking energy: -98.884 Base-Backbone interact. energy: -0.104 local terms energy: -99.237916 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -281.582585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.582585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.582585 (E_RNA) where: Base-Base interactions energy: -175.881 where: short stacking energy: -86.042 Base-Backbone interact. energy: 0.816 local terms energy: -106.517339 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -23.445 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -255.917212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.917212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.917212 (E_RNA) where: Base-Base interactions energy: -170.344 where: short stacking energy: -79.068 Base-Backbone interact. energy: -0.142 local terms energy: -85.431748 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -16.329 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -266.462820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.462820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.462820 (E_RNA) where: Base-Base interactions energy: -163.491 where: short stacking energy: -75.980 Base-Backbone interact. energy: -0.503 local terms energy: -102.469371 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -12.253 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: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -271.830409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.830409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.830409 (E_RNA) where: Base-Base interactions energy: -169.358 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.071 local terms energy: -102.401297 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -27.931 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -218.006595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.006595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.006595 (E_RNA) where: Base-Base interactions energy: -147.192 where: short stacking energy: -63.915 Base-Backbone interact. energy: -0.112 local terms energy: -70.702400 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -1.056 tors. eta vs tors. theta energy: -11.334 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: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -209.765040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.765040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.765040 (E_RNA) where: Base-Base interactions energy: -125.981 where: short stacking energy: -58.213 Base-Backbone interact. energy: 1.055 local terms energy: -84.838854 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -16.680 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: 408 Temperature: 1.300000 Total energy: -143.438297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.438297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.438297 (E_RNA) where: Base-Base interactions energy: -68.907 where: short stacking energy: -42.711 Base-Backbone interact. energy: -0.203 local terms energy: -74.327647 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -6.571 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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -89.293577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.293577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.293577 (E_RNA) where: Base-Base interactions energy: -31.991 where: short stacking energy: -26.667 Base-Backbone interact. energy: -1.270 local terms energy: -56.032766 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -8.812 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: 6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -334.983116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.983116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.983116 (E_RNA) where: Base-Base interactions energy: -229.494 where: short stacking energy: -104.455 Base-Backbone interact. energy: -0.226 local terms energy: -105.263969 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -30.550 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: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -285.885549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.885549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.885549 (E_RNA) where: Base-Base interactions energy: -175.972 where: short stacking energy: -97.634 Base-Backbone interact. energy: -0.873 local terms energy: -109.040952 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -29.446 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: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -307.011493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.011493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.011493 (E_RNA) where: Base-Base interactions energy: -204.629 where: short stacking energy: -96.658 Base-Backbone interact. energy: -0.038 local terms energy: -102.345116 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -30.619 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -282.820565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.820565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.820565 (E_RNA) where: Base-Base interactions energy: -188.455 where: short stacking energy: -83.746 Base-Backbone interact. energy: -0.272 local terms energy: -94.093024 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -250.270136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.270136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.270136 (E_RNA) where: Base-Base interactions energy: -152.229 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.116 local terms energy: -97.925019 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -17.236 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: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -253.851060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.851060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.851060 (E_RNA) where: Base-Base interactions energy: -165.387 where: short stacking energy: -68.907 Base-Backbone interact. energy: -0.289 local terms energy: -88.174804 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -222.264256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.264256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.264256 (E_RNA) where: Base-Base interactions energy: -146.818 where: short stacking energy: -62.069 Base-Backbone interact. energy: -0.336 local terms energy: -75.110915 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -12.948 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -179.326860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.326860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.326860 (E_RNA) where: Base-Base interactions energy: -113.365 where: short stacking energy: -52.460 Base-Backbone interact. energy: -0.300 local terms energy: -65.661791 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -103.712499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.712499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.712499 (E_RNA) where: Base-Base interactions energy: -39.002 where: short stacking energy: -22.790 Base-Backbone interact. energy: -0.443 local terms energy: -64.268141 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -6.752 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -101.746278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.746278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.746278 (E_RNA) where: Base-Base interactions energy: -46.151 where: short stacking energy: -44.595 Base-Backbone interact. energy: -0.359 local terms energy: -55.236220 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -5.647 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -338.453480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.453480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.453480 (E_RNA) where: Base-Base interactions energy: -233.926 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.019 local terms energy: -104.509211 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -283.941275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.941275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.941275 (E_RNA) where: Base-Base interactions energy: -183.065 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.139 local terms energy: -100.737778 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -294.062447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.062447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.062447 (E_RNA) where: Base-Base interactions energy: -189.095 where: short stacking energy: -87.329 Base-Backbone interact. energy: -0.249 local terms energy: -104.719235 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -27.123 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: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -299.997268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.997268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.997268 (E_RNA) where: Base-Base interactions energy: -191.774 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.610 local terms energy: -107.613973 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -30.840 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -255.436084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.436084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.436084 (E_RNA) where: Base-Base interactions energy: -158.176 where: short stacking energy: -78.901 Base-Backbone interact. energy: -0.194 local terms energy: -97.065854 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -16.148 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: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -276.855182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.855182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.855182 (E_RNA) where: Base-Base interactions energy: -186.164 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.449 local terms energy: -90.241996 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -27.144 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -229.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.355250 (E_RNA) where: Base-Base interactions energy: -147.705 where: short stacking energy: -80.072 Base-Backbone interact. energy: 0.664 local terms energy: -82.314463 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -175.852565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.852565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.852565 (E_RNA) where: Base-Base interactions energy: -102.427 where: short stacking energy: -62.074 Base-Backbone interact. energy: 0.173 local terms energy: -73.597952 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -10.475 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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -124.331039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.331039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.331039 (E_RNA) where: Base-Base interactions energy: -66.898 where: short stacking energy: -31.654 Base-Backbone interact. energy: -0.001 local terms energy: -57.431457 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: 0.464 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -102.080984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.080984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.080984 (E_RNA) where: Base-Base interactions energy: -49.340 where: short stacking energy: -40.839 Base-Backbone interact. energy: 0.502 local terms energy: -53.242814 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -2.834 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -339.871609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.871609 (E_RNA) where: Base-Base interactions energy: -236.812 where: short stacking energy: -101.835 Base-Backbone interact. energy: -4.331 local terms energy: -98.728967 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -26.032 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: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -302.922202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.922202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.922202 (E_RNA) where: Base-Base interactions energy: -196.630 where: short stacking energy: -94.052 Base-Backbone interact. energy: -0.462 local terms energy: -105.830287 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -277.151390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.151390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.151390 (E_RNA) where: Base-Base interactions energy: -172.247 where: short stacking energy: -87.659 Base-Backbone interact. energy: -0.074 local terms energy: -104.830641 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -23.794 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -308.689581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.689581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.689581 (E_RNA) where: Base-Base interactions energy: -201.680 where: short stacking energy: -98.185 Base-Backbone interact. energy: -0.352 local terms energy: -106.658369 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -30.692 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: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -258.866881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.866881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.866881 (E_RNA) where: Base-Base interactions energy: -172.954 where: short stacking energy: -80.956 Base-Backbone interact. energy: -0.434 local terms energy: -85.478904 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -283.548818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.548818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.548818 (E_RNA) where: Base-Base interactions energy: -188.217 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.131 local terms energy: -95.201016 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -27.311 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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -242.364683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.364683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.364683 (E_RNA) where: Base-Base interactions energy: -158.793 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.119 local terms energy: -83.453375 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -13.071 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -192.806909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.806909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.806909 (E_RNA) where: Base-Base interactions energy: -111.848 where: short stacking energy: -47.420 Base-Backbone interact. energy: -1.131 local terms energy: -79.828428 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -118.468354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.468354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.468354 (E_RNA) where: Base-Base interactions energy: -53.964 where: short stacking energy: -51.201 Base-Backbone interact. energy: -0.110 local terms energy: -64.394994 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -95.490337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.490337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.490337 (E_RNA) where: Base-Base interactions energy: -37.791 where: short stacking energy: -29.996 Base-Backbone interact. energy: -0.246 local terms energy: -57.453252 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -1.984 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -330.801879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.801879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.801879 (E_RNA) where: Base-Base interactions energy: -225.853 where: short stacking energy: -97.584 Base-Backbone interact. energy: -0.726 local terms energy: -104.223046 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -303.351421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.351421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.351421 (E_RNA) where: Base-Base interactions energy: -195.757 where: short stacking energy: -95.382 Base-Backbone interact. energy: -0.448 local terms energy: -107.146696 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -27.759 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: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -296.637479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.637479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.637479 (E_RNA) where: Base-Base interactions energy: -197.803 where: short stacking energy: -87.075 Base-Backbone interact. energy: -0.296 local terms energy: -98.538764 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -11.581 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: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -262.729270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.729270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.729270 (E_RNA) where: Base-Base interactions energy: -166.262 where: short stacking energy: -90.218 Base-Backbone interact. energy: -0.126 local terms energy: -96.341549 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -16.636 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: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -245.271503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.271503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.271503 (E_RNA) where: Base-Base interactions energy: -160.737 where: short stacking energy: -76.440 Base-Backbone interact. energy: -1.355 local terms energy: -83.179294 where: bonds (distance) C4'-P energy: -4.779 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -20.935 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: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -264.522925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.522925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.522925 (E_RNA) where: Base-Base interactions energy: -170.135 where: short stacking energy: -79.159 Base-Backbone interact. energy: -1.015 local terms energy: -93.372830 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -24.402 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: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -244.135710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.135710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.135710 (E_RNA) where: Base-Base interactions energy: -155.960 where: short stacking energy: -75.768 Base-Backbone interact. energy: -0.005 local terms energy: -88.170405 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -220.692401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.692401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.692401 (E_RNA) where: Base-Base interactions energy: -134.222 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.357 local terms energy: -86.113390 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -105.372137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.372137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.372137 (E_RNA) where: Base-Base interactions energy: -35.621 where: short stacking energy: -34.286 Base-Backbone interact. energy: -0.057 local terms energy: -69.694426 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: 3.931 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -107.795805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.795805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.795805 (E_RNA) where: Base-Base interactions energy: -45.597 where: short stacking energy: -35.974 Base-Backbone interact. energy: -0.453 local terms energy: -61.745935 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -6.721 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -326.056663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.056663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.056663 (E_RNA) where: Base-Base interactions energy: -222.909 where: short stacking energy: -89.848 Base-Backbone interact. energy: -0.003 local terms energy: -103.144896 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -305.947677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947677 (E_RNA) where: Base-Base interactions energy: -209.378 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.143 local terms energy: -96.426628 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -304.788472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.788472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.788472 (E_RNA) where: Base-Base interactions energy: -195.770 where: short stacking energy: -103.832 Base-Backbone interact. energy: -0.021 local terms energy: -108.997566 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -264.240042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.240042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.240042 (E_RNA) where: Base-Base interactions energy: -165.555 where: short stacking energy: -79.988 Base-Backbone interact. energy: -1.013 local terms energy: -97.671336 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -26.099 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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -249.305328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.305328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.305328 (E_RNA) where: Base-Base interactions energy: -159.134 where: short stacking energy: -82.073 Base-Backbone interact. energy: -0.918 local terms energy: -89.253407 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -11.114 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: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -268.545196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.545196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.545196 (E_RNA) where: Base-Base interactions energy: -175.196 where: short stacking energy: -88.362 Base-Backbone interact. energy: -0.216 local terms energy: -93.132470 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -26.097 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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -238.461777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.461777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.461777 (E_RNA) where: Base-Base interactions energy: -149.013 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.619 local terms energy: -88.829499 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -18.236 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -211.268029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.268029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.268029 (E_RNA) where: Base-Base interactions energy: -135.352 where: short stacking energy: -59.126 Base-Backbone interact. energy: -0.771 local terms energy: -75.144164 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -107.849694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.849694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.849694 (E_RNA) where: Base-Base interactions energy: -42.416 where: short stacking energy: -42.416 Base-Backbone interact. energy: -0.202 local terms energy: -65.231149 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -94.750869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.750869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.750869 (E_RNA) where: Base-Base interactions energy: -37.196 where: short stacking energy: -33.321 Base-Backbone interact. energy: -0.131 local terms energy: -57.424760 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -6.991 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: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -319.804147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.804147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.804147 (E_RNA) where: Base-Base interactions energy: -218.737 where: short stacking energy: -94.603 Base-Backbone interact. energy: -0.071 local terms energy: -100.996694 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -26.068 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: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -300.730864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.730864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.730864 (E_RNA) where: Base-Base interactions energy: -198.043 where: short stacking energy: -95.327 Base-Backbone interact. energy: -0.080 local terms energy: -102.607701 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -15.166 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -307.081372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.081372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.081372 (E_RNA) where: Base-Base interactions energy: -205.363 where: short stacking energy: -101.412 Base-Backbone interact. energy: -0.220 local terms energy: -101.498616 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -32.181 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -278.440005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.440005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.440005 (E_RNA) where: Base-Base interactions energy: -185.819 where: short stacking energy: -85.482 Base-Backbone interact. energy: 0.077 local terms energy: -92.698505 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -28.312 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -241.429704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.429704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.429704 (E_RNA) where: Base-Base interactions energy: -155.319 where: short stacking energy: -76.179 Base-Backbone interact. energy: -0.855 local terms energy: -85.256039 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -13.789 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: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -234.832188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.832188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.832188 (E_RNA) where: Base-Base interactions energy: -148.062 where: short stacking energy: -65.427 Base-Backbone interact. energy: -0.996 local terms energy: -85.773961 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -16.189 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -206.997350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.997350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.997350 (E_RNA) where: Base-Base interactions energy: -129.718 where: short stacking energy: -58.500 Base-Backbone interact. energy: -0.082 local terms energy: -77.197679 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -231.286276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.286276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.286276 (E_RNA) where: Base-Base interactions energy: -146.254 where: short stacking energy: -74.850 Base-Backbone interact. energy: -0.645 local terms energy: -84.386533 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -14.805 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: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -104.586952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.586952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.586952 (E_RNA) where: Base-Base interactions energy: -49.578 where: short stacking energy: -43.074 Base-Backbone interact. energy: -0.134 local terms energy: -54.874410 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: 2.161 tors. eta vs tors. theta energy: -6.117 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -107.865451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.865451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.865451 (E_RNA) where: Base-Base interactions energy: -54.378 where: short stacking energy: -36.718 Base-Backbone interact. energy: 0.596 local terms energy: -54.083380 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -3.780 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -329.864203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.864203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.864203 (E_RNA) where: Base-Base interactions energy: -214.242 where: short stacking energy: -102.183 Base-Backbone interact. energy: -1.134 local terms energy: -114.488165 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -34.100 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -311.072192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.072192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.072192 (E_RNA) where: Base-Base interactions energy: -202.895 where: short stacking energy: -107.582 Base-Backbone interact. energy: -0.937 local terms energy: -107.240531 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -33.166 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -316.224916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.224916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.224916 (E_RNA) where: Base-Base interactions energy: -203.289 where: short stacking energy: -98.486 Base-Backbone interact. energy: -0.103 local terms energy: -112.833275 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -262.410575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.410575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.410575 (E_RNA) where: Base-Base interactions energy: -157.926 where: short stacking energy: -84.572 Base-Backbone interact. energy: -1.479 local terms energy: -103.006352 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -25.230 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -250.652196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.652196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.652196 (E_RNA) where: Base-Base interactions energy: -157.795 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.930 local terms energy: -91.926749 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -250.520845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.520845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.520845 (E_RNA) where: Base-Base interactions energy: -165.685 where: short stacking energy: -73.252 Base-Backbone interact. energy: -0.152 local terms energy: -84.684031 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -19.462 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -222.812946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.812946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.812946 (E_RNA) where: Base-Base interactions energy: -145.037 where: short stacking energy: -63.821 Base-Backbone interact. energy: -0.390 local terms energy: -77.386064 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -13.994 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -117.320460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.320460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.320460 (E_RNA) where: Base-Base interactions energy: -61.051 where: short stacking energy: -31.385 Base-Backbone interact. energy: -0.931 local terms energy: -55.338355 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -10.273 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -2.168 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -114.261286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.261286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.261286 (E_RNA) where: Base-Base interactions energy: -41.075 where: short stacking energy: -37.034 Base-Backbone interact. energy: -0.122 local terms energy: -73.064834 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -111.647091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.647091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.647091 (E_RNA) where: Base-Base interactions energy: -44.205 where: short stacking energy: -31.008 Base-Backbone interact. energy: 0.755 local terms energy: -68.196835 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -335.679480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.679480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.679480 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -109.134 Base-Backbone interact. energy: -0.336 local terms energy: -103.181584 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -310.991105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.991105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.991105 (E_RNA) where: Base-Base interactions energy: -203.468 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.160 local terms energy: -107.362369 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -309.252410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.252410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.252410 (E_RNA) where: Base-Base interactions energy: -200.181 where: short stacking energy: -99.648 Base-Backbone interact. energy: 0.072 local terms energy: -109.143207 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -28.878 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -260.115635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.115635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.115635 (E_RNA) where: Base-Base interactions energy: -164.430 where: short stacking energy: -87.823 Base-Backbone interact. energy: 0.850 local terms energy: -96.536138 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -15.877 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: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -254.579492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.579492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.579492 (E_RNA) where: Base-Base interactions energy: -166.562 where: short stacking energy: -87.052 Base-Backbone interact. energy: -0.685 local terms energy: -87.332429 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -13.214 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -276.517593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.517593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.517593 (E_RNA) where: Base-Base interactions energy: -177.818 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.099 local terms energy: -98.601133 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -28.309 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -216.346366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.346366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.346366 (E_RNA) where: Base-Base interactions energy: -137.456 where: short stacking energy: -67.046 Base-Backbone interact. energy: -1.286 local terms energy: -77.604509 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -123.372890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.372890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.372890 (E_RNA) where: Base-Base interactions energy: -54.333 where: short stacking energy: -27.427 Base-Backbone interact. energy: -0.150 local terms energy: -68.889150 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -109.352258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.352258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.352258 (E_RNA) where: Base-Base interactions energy: -56.243 where: short stacking energy: -26.545 Base-Backbone interact. energy: -0.068 local terms energy: -53.041208 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: 1.595 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: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -101.850409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.850409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.850409 (E_RNA) where: Base-Base interactions energy: -28.218 where: short stacking energy: -23.479 Base-Backbone interact. energy: -0.324 local terms energy: -73.307749 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -9.511 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -338.223071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.223071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.223071 (E_RNA) where: Base-Base interactions energy: -224.600 where: short stacking energy: -106.811 Base-Backbone interact. energy: -0.014 local terms energy: -113.608875 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -33.425 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -309.038917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.038917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.038917 (E_RNA) where: Base-Base interactions energy: -196.029 where: short stacking energy: -93.451 Base-Backbone interact. energy: -0.382 local terms energy: -112.627667 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -29.961 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -290.743670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.743670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.743670 (E_RNA) where: Base-Base interactions energy: -191.335 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.237 local terms energy: -99.171984 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -258.178109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.178109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.178109 (E_RNA) where: Base-Base interactions energy: -160.712 where: short stacking energy: -78.607 Base-Backbone interact. energy: -0.109 local terms energy: -97.357043 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -14.521 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -272.228221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.228221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.228221 (E_RNA) where: Base-Base interactions energy: -170.504 where: short stacking energy: -84.024 Base-Backbone interact. energy: -1.341 local terms energy: -100.383163 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -293.966054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.966054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.966054 (E_RNA) where: Base-Base interactions energy: -190.013 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.030 local terms energy: -103.922274 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -15.424 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -238.090991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.090991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.090991 (E_RNA) where: Base-Base interactions energy: -152.182 where: short stacking energy: -81.222 Base-Backbone interact. energy: 0.223 local terms energy: -86.132787 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -19.423 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: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -108.872765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.872765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.872765 (E_RNA) where: Base-Base interactions energy: -41.660 where: short stacking energy: -30.658 Base-Backbone interact. energy: -0.976 local terms energy: -66.236384 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -114.139936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.139936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.139936 (E_RNA) where: Base-Base interactions energy: -49.768 where: short stacking energy: -39.339 Base-Backbone interact. energy: -0.100 local terms energy: -64.271936 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -120.844625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.844625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.844625 (E_RNA) where: Base-Base interactions energy: -45.584 where: short stacking energy: -37.298 Base-Backbone interact. energy: -0.665 local terms energy: -74.595748 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -7.333 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -305.235282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.235282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.235282 (E_RNA) where: Base-Base interactions energy: -204.072 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.592 local terms energy: -100.571285 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -322.271180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.271180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.271180 (E_RNA) where: Base-Base interactions energy: -215.537 where: short stacking energy: -108.847 Base-Backbone interact. energy: -0.067 local terms energy: -106.667594 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -34.139 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -271.115921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.115921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.115921 (E_RNA) where: Base-Base interactions energy: -178.523 where: short stacking energy: -73.117 Base-Backbone interact. energy: 0.079 local terms energy: -92.672218 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -20.502 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: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -295.641780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.641780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.641780 (E_RNA) where: Base-Base interactions energy: -199.979 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.001 local terms energy: -95.661686 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -32.180 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -240.571916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.571916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.571916 (E_RNA) where: Base-Base interactions energy: -152.988 where: short stacking energy: -73.979 Base-Backbone interact. energy: -0.058 local terms energy: -87.525496 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -15.518 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: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -235.493221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.493221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.493221 (E_RNA) where: Base-Base interactions energy: -160.407 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.402 local terms energy: -74.684219 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -17.756 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -225.813092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.813092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.813092 (E_RNA) where: Base-Base interactions energy: -149.062 where: short stacking energy: -64.242 Base-Backbone interact. energy: 0.888 local terms energy: -77.639060 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -8.615 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -126.834763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.834763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.834763 (E_RNA) where: Base-Base interactions energy: -46.805 where: short stacking energy: -32.532 Base-Backbone interact. energy: -0.244 local terms energy: -79.786345 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -3.805 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -159.722876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.722876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.722876 (E_RNA) where: Base-Base interactions energy: -96.475 where: short stacking energy: -57.569 Base-Backbone interact. energy: 1.129 local terms energy: -64.376616 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -109.763748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.763748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.763748 (E_RNA) where: Base-Base interactions energy: -37.467 where: short stacking energy: -35.122 Base-Backbone interact. energy: 0.089 local terms energy: -72.385380 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -310.591212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.591212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.591212 (E_RNA) where: Base-Base interactions energy: -202.222 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.042 local terms energy: -108.327624 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -26.173 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -333.860074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.860074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.860074 (E_RNA) where: Base-Base interactions energy: -224.280 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.351 local terms energy: -109.229666 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -30.444 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: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -272.002040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.002040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.002040 (E_RNA) where: Base-Base interactions energy: -177.725 where: short stacking energy: -83.972 Base-Backbone interact. energy: -0.647 local terms energy: -93.629727 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -9.301 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -23.257 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: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -302.325630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.325630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.325630 (E_RNA) where: Base-Base interactions energy: -197.836 where: short stacking energy: -86.803 Base-Backbone interact. energy: -0.199 local terms energy: -104.290496 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -270.354796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.354796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.354796 (E_RNA) where: Base-Base interactions energy: -176.944 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.109 local terms energy: -93.302363 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -28.310 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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -256.202819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.202819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.202819 (E_RNA) where: Base-Base interactions energy: -157.496 where: short stacking energy: -88.499 Base-Backbone interact. energy: -0.087 local terms energy: -98.619806 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -27.426 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -212.099122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.099122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.099122 (E_RNA) where: Base-Base interactions energy: -135.391 where: short stacking energy: -71.198 Base-Backbone interact. energy: -0.300 local terms energy: -76.408091 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -10.608 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: 419 Temperature: 1.250000 Total energy: -122.331756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.331756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.331756 (E_RNA) where: Base-Base interactions energy: -56.538 where: short stacking energy: -37.651 Base-Backbone interact. energy: -0.267 local terms energy: -65.526856 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -108.763882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.763882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.763882 (E_RNA) where: Base-Base interactions energy: -40.072 where: short stacking energy: -39.805 Base-Backbone interact. energy: -0.042 local terms energy: -68.649068 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -104.846057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.846057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.846057 (E_RNA) where: Base-Base interactions energy: -42.198 where: short stacking energy: -42.198 Base-Backbone interact. energy: -0.724 local terms energy: -61.924632 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -344.893587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.893587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.893587 (E_RNA) where: Base-Base interactions energy: -227.234 where: short stacking energy: -107.167 Base-Backbone interact. energy: 0.426 local terms energy: -118.085577 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -32.055 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -302.322095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.322095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.322095 (E_RNA) where: Base-Base interactions energy: -190.050 where: short stacking energy: -90.797 Base-Backbone interact. energy: -0.010 local terms energy: -112.261590 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -299.150804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.150804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.150804 (E_RNA) where: Base-Base interactions energy: -196.205 where: short stacking energy: -92.754 Base-Backbone interact. energy: -0.151 local terms energy: -102.794061 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -28.456 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -268.483113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.483113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.483113 (E_RNA) where: Base-Base interactions energy: -176.642 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.642 local terms energy: -91.198904 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.732 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: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -261.331276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.331276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.331276 (E_RNA) where: Base-Base interactions energy: -157.062 where: short stacking energy: -81.230 Base-Backbone interact. energy: -0.509 local terms energy: -103.759941 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -21.904 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: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -239.165636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.165636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.165636 (E_RNA) where: Base-Base interactions energy: -155.994 where: short stacking energy: -72.839 Base-Backbone interact. energy: -0.021 local terms energy: -83.150807 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -204.015260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.015260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.015260 (E_RNA) where: Base-Base interactions energy: -115.153 where: short stacking energy: -62.787 Base-Backbone interact. energy: -0.493 local terms energy: -88.368988 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -115.854084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.854084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.854084 (E_RNA) where: Base-Base interactions energy: -58.754 where: short stacking energy: -37.368 Base-Backbone interact. energy: 0.199 local terms energy: -57.298624 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -114.193519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.193519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.193519 (E_RNA) where: Base-Base interactions energy: -40.652 where: short stacking energy: -40.652 Base-Backbone interact. energy: -0.041 local terms energy: -73.500243 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -7.904 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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -94.746489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.746489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.746489 (E_RNA) where: Base-Base interactions energy: -20.005 where: short stacking energy: -18.414 Base-Backbone interact. energy: 0.421 local terms energy: -75.162403 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -2.666 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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -330.734118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.734118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.734118 (E_RNA) where: Base-Base interactions energy: -217.811 where: short stacking energy: -95.549 Base-Backbone interact. energy: -0.326 local terms energy: -112.596836 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -312.183139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.183139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.183139 (E_RNA) where: Base-Base interactions energy: -206.695 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.003 local terms energy: -105.485449 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -29.077 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -295.340978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.340978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.340978 (E_RNA) where: Base-Base interactions energy: -194.244 where: short stacking energy: -83.647 Base-Backbone interact. energy: -1.287 local terms energy: -99.810395 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -12.447 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: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -263.795516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.795516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.795516 (E_RNA) where: Base-Base interactions energy: -168.745 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.004 local terms energy: -95.046447 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -28.510 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -256.461285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.461285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.461285 (E_RNA) where: Base-Base interactions energy: -159.626 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.293 local terms energy: -96.542516 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -14.789 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -239.070400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.070400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.070400 (E_RNA) where: Base-Base interactions energy: -158.730 where: short stacking energy: -78.144 Base-Backbone interact. energy: -0.090 local terms energy: -80.250060 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -18.706 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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -231.941161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.941161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.941161 (E_RNA) where: Base-Base interactions energy: -149.307 where: short stacking energy: -77.576 Base-Backbone interact. energy: -0.513 local terms energy: -82.121160 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -126.686402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.686402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.686402 (E_RNA) where: Base-Base interactions energy: -61.829 where: short stacking energy: -52.753 Base-Backbone interact. energy: -0.347 local terms energy: -64.509468 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -2.543 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -110.197099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.197099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.197099 (E_RNA) where: Base-Base interactions energy: -45.816 where: short stacking energy: -21.312 Base-Backbone interact. energy: -0.494 local terms energy: -63.887002 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: 1.972 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -111.917410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.917410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.917410 (E_RNA) where: Base-Base interactions energy: -40.362 where: short stacking energy: -36.620 Base-Backbone interact. energy: 0.068 local terms energy: -71.622962 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -331.194045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.194045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.194045 (E_RNA) where: Base-Base interactions energy: -224.680 where: short stacking energy: -98.126 Base-Backbone interact. energy: 0.725 local terms energy: -107.239807 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -308.388445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.388445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.388445 (E_RNA) where: Base-Base interactions energy: -196.572 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.489 local terms energy: -111.327232 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -302.706934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.706934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.706934 (E_RNA) where: Base-Base interactions energy: -203.850 where: short stacking energy: -96.839 Base-Backbone interact. energy: -0.008 local terms energy: -98.849260 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -26.934 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: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -256.337798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.337798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.337798 (E_RNA) where: Base-Base interactions energy: -168.136 where: short stacking energy: -90.333 Base-Backbone interact. energy: -0.015 local terms energy: -88.186302 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -4.355 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -273.362605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.362605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.362605 (E_RNA) where: Base-Base interactions energy: -170.812 where: short stacking energy: -78.394 Base-Backbone interact. energy: -2.066 local terms energy: -100.484533 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -14.185 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -241.988929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.988929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.988929 (E_RNA) where: Base-Base interactions energy: -143.886 where: short stacking energy: -69.804 Base-Backbone interact. energy: -0.462 local terms energy: -97.641233 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -14.033 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: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -217.075105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.075105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.075105 (E_RNA) where: Base-Base interactions energy: -135.928 where: short stacking energy: -58.068 Base-Backbone interact. energy: -0.303 local terms energy: -80.844620 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -15.280 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -117.035285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.035285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.035285 (E_RNA) where: Base-Base interactions energy: -45.371 where: short stacking energy: -42.307 Base-Backbone interact. energy: 0.776 local terms energy: -72.439597 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -8.964 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: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -121.154170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.154170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.154170 (E_RNA) where: Base-Base interactions energy: -50.626 where: short stacking energy: -41.382 Base-Backbone interact. energy: 0.625 local terms energy: -71.153677 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -9.361 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: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -89.726285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.726285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.726285 (E_RNA) where: Base-Base interactions energy: -35.830 where: short stacking energy: -22.960 Base-Backbone interact. energy: 0.057 local terms energy: -53.954024 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -321.530900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.530900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.530900 (E_RNA) where: Base-Base interactions energy: -220.513 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.340 local terms energy: -100.677220 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -14.064 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: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -309.305742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.305742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.305742 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.024 local terms energy: -109.096435 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -300.090867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.090867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.090867 (E_RNA) where: Base-Base interactions energy: -190.502 where: short stacking energy: -102.099 Base-Backbone interact. energy: -0.085 local terms energy: -109.503925 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -29.292 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -252.830287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.830287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.830287 (E_RNA) where: Base-Base interactions energy: -159.556 where: short stacking energy: -74.553 Base-Backbone interact. energy: -1.417 local terms energy: -91.856581 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.128 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: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -262.100983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.100983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.100983 (E_RNA) where: Base-Base interactions energy: -164.493 where: short stacking energy: -71.373 Base-Backbone interact. energy: -1.219 local terms energy: -96.388624 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -252.452531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.452531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.452531 (E_RNA) where: Base-Base interactions energy: -168.825 where: short stacking energy: -70.429 Base-Backbone interact. energy: -0.700 local terms energy: -82.927006 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -160.853363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.853363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.853363 (E_RNA) where: Base-Base interactions energy: -90.685 where: short stacking energy: -54.221 Base-Backbone interact. energy: -0.377 local terms energy: -69.791945 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -130.355798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.355798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.355798 (E_RNA) where: Base-Base interactions energy: -62.995 where: short stacking energy: -45.525 Base-Backbone interact. energy: 0.708 local terms energy: -68.068806 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -113.285959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.285959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.285959 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -38.547 Base-Backbone interact. energy: -0.344 local terms energy: -72.929118 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: 1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -114.585004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.585004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.585004 (E_RNA) where: Base-Base interactions energy: -51.673 where: short stacking energy: -36.911 Base-Backbone interact. energy: 0.333 local terms energy: -63.245229 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -4.953 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -329.634115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.634115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.634115 (E_RNA) where: Base-Base interactions energy: -219.017 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.021 local terms energy: -110.596291 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -331.023890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.023890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.023890 (E_RNA) where: Base-Base interactions energy: -222.901 where: short stacking energy: -81.569 Base-Backbone interact. energy: -0.362 local terms energy: -107.761006 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -302.260637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.260637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.260637 (E_RNA) where: Base-Base interactions energy: -204.657 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.652 local terms energy: -96.952343 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -26.446 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: 424 Temperature: 1.050000 Total energy: -258.241226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.241226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.241226 (E_RNA) where: Base-Base interactions energy: -165.359 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.020 local terms energy: -92.862213 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -13.122 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -266.053804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.053804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.053804 (E_RNA) where: Base-Base interactions energy: -165.498 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.482 local terms energy: -100.073255 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -18.663 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -246.744153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.744153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.744153 (E_RNA) where: Base-Base interactions energy: -153.336 where: short stacking energy: -78.560 Base-Backbone interact. energy: -0.691 local terms energy: -92.716976 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -23.853 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: 424 Temperature: 1.200000 Total energy: -133.808602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.808602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.808602 (E_RNA) where: Base-Base interactions energy: -62.256 where: short stacking energy: -45.270 Base-Backbone interact. energy: -0.107 local terms energy: -71.445474 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -5.447 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: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -122.813812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.813812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.813812 (E_RNA) where: Base-Base interactions energy: -42.578 where: short stacking energy: -42.338 Base-Backbone interact. energy: -1.530 local terms energy: -78.706052 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -9.318 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -111.641793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.641793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.641793 (E_RNA) where: Base-Base interactions energy: -46.933 where: short stacking energy: -40.154 Base-Backbone interact. energy: -0.600 local terms energy: -64.108307 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -9.528 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: 424 Temperature: 1.350000 Total energy: -101.959466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.959466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.959466 (E_RNA) where: Base-Base interactions energy: -34.187 where: short stacking energy: -32.218 Base-Backbone interact. energy: -0.069 local terms energy: -67.703507 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -11.047 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -321.615387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.615387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.615387 (E_RNA) where: Base-Base interactions energy: -211.289 where: short stacking energy: -98.572 Base-Backbone interact. energy: -0.293 local terms energy: -110.033183 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -31.016 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -320.089468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.089468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.089468 (E_RNA) where: Base-Base interactions energy: -216.540 where: short stacking energy: -93.551 Base-Backbone interact. energy: -0.201 local terms energy: -103.348194 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -311.645355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.645355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.645355 (E_RNA) where: Base-Base interactions energy: -202.236 where: short stacking energy: -100.132 Base-Backbone interact. energy: -0.875 local terms energy: -108.533972 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -30.822 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: 425 Temperature: 1.050000 Total energy: -243.759792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.759792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.759792 (E_RNA) where: Base-Base interactions energy: -151.862 where: short stacking energy: -75.151 Base-Backbone interact. energy: -0.251 local terms energy: -91.647035 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -16.857 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -266.861183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.861183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.861183 (E_RNA) where: Base-Base interactions energy: -166.190 where: short stacking energy: -83.315 Base-Backbone interact. energy: -0.580 local terms energy: -100.090305 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -239.296827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.296827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.296827 (E_RNA) where: Base-Base interactions energy: -157.658 where: short stacking energy: -75.806 Base-Backbone interact. energy: -0.286 local terms energy: -81.353056 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -136.009386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.009386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.009386 (E_RNA) where: Base-Base interactions energy: -70.973 where: short stacking energy: -39.838 Base-Backbone interact. energy: -1.033 local terms energy: -64.003096 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -5.086 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: 425 Temperature: 1.250000 Total energy: -117.221519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.221519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.221519 (E_RNA) where: Base-Base interactions energy: -53.196 where: short stacking energy: -34.267 Base-Backbone interact. energy: -0.822 local terms energy: -63.203677 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -2.429 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -117.172293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.172293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.172293 (E_RNA) where: Base-Base interactions energy: -53.047 where: short stacking energy: -49.890 Base-Backbone interact. energy: -0.347 local terms energy: -63.778659 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -5.695 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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -104.798364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.798364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.798364 (E_RNA) where: Base-Base interactions energy: -36.497 where: short stacking energy: -34.661 Base-Backbone interact. energy: -0.097 local terms energy: -68.203800 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -11.011 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: 426 Temperature: 0.900000 Total energy: -323.877183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.877183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.877183 (E_RNA) where: Base-Base interactions energy: -202.582 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.006 local terms energy: -121.289051 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -29.291 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -324.181878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.181878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.181878 (E_RNA) where: Base-Base interactions energy: -221.343 where: short stacking energy: -94.665 Base-Backbone interact. energy: 0.157 local terms energy: -102.996021 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -27.646 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: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -295.505300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.505300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.505300 (E_RNA) where: Base-Base interactions energy: -194.019 where: short stacking energy: -88.589 Base-Backbone interact. energy: -0.315 local terms energy: -101.171967 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -24.907 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: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -247.178210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.178210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.178210 (E_RNA) where: Base-Base interactions energy: -158.199 where: short stacking energy: -77.594 Base-Backbone interact. energy: -0.063 local terms energy: -88.916028 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -24.230 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: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -243.530235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.530235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.530235 (E_RNA) where: Base-Base interactions energy: -158.767 where: short stacking energy: -68.444 Base-Backbone interact. energy: -0.343 local terms energy: -84.421019 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -15.783 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: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -245.572834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.572834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.572834 (E_RNA) where: Base-Base interactions energy: -152.512 where: short stacking energy: -75.301 Base-Backbone interact. energy: -0.175 local terms energy: -92.885588 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -21.761 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -170.066372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.066372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.066372 (E_RNA) where: Base-Base interactions energy: -101.757 where: short stacking energy: -43.565 Base-Backbone interact. energy: -0.297 local terms energy: -68.011742 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -8.573 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: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -120.799958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.799958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.799958 (E_RNA) where: Base-Base interactions energy: -71.656 where: short stacking energy: -35.988 Base-Backbone interact. energy: -0.013 local terms energy: -49.131081 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -2.197 tors. eta vs tors. theta energy: -0.365 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: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -115.240667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.240667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.240667 (E_RNA) where: Base-Base interactions energy: -38.885 where: short stacking energy: -37.631 Base-Backbone interact. energy: -1.310 local terms energy: -75.045546 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -7.738 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: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -109.452826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.452826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.452826 (E_RNA) where: Base-Base interactions energy: -41.788 where: short stacking energy: -37.594 Base-Backbone interact. energy: -0.034 local terms energy: -67.630844 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -326.509190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.509190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.509190 (E_RNA) where: Base-Base interactions energy: -207.755 where: short stacking energy: -105.450 Base-Backbone interact. energy: -0.100 local terms energy: -118.654052 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -32.998 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: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -330.611160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.611160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.611160 (E_RNA) where: Base-Base interactions energy: -217.547 where: short stacking energy: -101.508 Base-Backbone interact. energy: -0.080 local terms energy: -112.983668 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -28.309 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: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -295.676379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.676379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.676379 (E_RNA) where: Base-Base interactions energy: -193.259 where: short stacking energy: -82.844 Base-Backbone interact. energy: 0.449 local terms energy: -102.865990 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -27.164 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -263.818489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.818489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.818489 (E_RNA) where: Base-Base interactions energy: -178.527 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.054 local terms energy: -85.237689 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -14.908 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: 427 Temperature: 1.100000 Total energy: -255.917402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.917402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.917402 (E_RNA) where: Base-Base interactions energy: -162.594 where: short stacking energy: -85.761 Base-Backbone interact. energy: -0.115 local terms energy: -93.208418 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -7.522 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -235.225030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.225030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.225030 (E_RNA) where: Base-Base interactions energy: -148.229 where: short stacking energy: -71.409 Base-Backbone interact. energy: 0.379 local terms energy: -87.375216 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -18.809 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -225.651851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.651851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.651851 (E_RNA) where: Base-Base interactions energy: -147.347 where: short stacking energy: -62.040 Base-Backbone interact. energy: 0.199 local terms energy: -78.503194 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -12.946 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: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -115.452155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.452155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.452155 (E_RNA) where: Base-Base interactions energy: -49.071 where: short stacking energy: -44.189 Base-Backbone interact. energy: -0.309 local terms energy: -66.072738 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -112.863888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.863888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.863888 (E_RNA) where: Base-Base interactions energy: -37.514 where: short stacking energy: -36.416 Base-Backbone interact. energy: -0.083 local terms energy: -75.267313 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -9.842 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: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -106.265282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.265282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.265282 (E_RNA) where: Base-Base interactions energy: -45.189 where: short stacking energy: -31.170 Base-Backbone interact. energy: -0.168 local terms energy: -60.908508 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -0.273 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: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -329.338312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.338312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.338312 (E_RNA) where: Base-Base interactions energy: -212.954 where: short stacking energy: -102.144 Base-Backbone interact. energy: -0.303 local terms energy: -116.081568 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -33.771 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: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -308.813988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.813988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.813988 (E_RNA) where: Base-Base interactions energy: -199.599 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.002 local terms energy: -109.212503 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -33.074 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: 428 Temperature: 1.000000 Total energy: -308.194713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.194713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.194713 (E_RNA) where: Base-Base interactions energy: -196.982 where: short stacking energy: -100.538 Base-Backbone interact. energy: -1.612 local terms energy: -109.600049 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -264.143497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.143497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.143497 (E_RNA) where: Base-Base interactions energy: -167.195 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.127 local terms energy: -96.821025 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -24.082 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -263.102423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.102423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.102423 (E_RNA) where: Base-Base interactions energy: -172.892 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.168 local terms energy: -90.042665 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -22.958 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -253.154657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.154657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.154657 (E_RNA) where: Base-Base interactions energy: -159.281 where: short stacking energy: -77.637 Base-Backbone interact. energy: -0.252 local terms energy: -93.622073 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -228.001923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.001923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.001923 (E_RNA) where: Base-Base interactions energy: -152.804 where: short stacking energy: -70.279 Base-Backbone interact. energy: -0.800 local terms energy: -74.397835 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -14.932 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -149.215067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.215067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.215067 (E_RNA) where: Base-Base interactions energy: -77.042 where: short stacking energy: -33.239 Base-Backbone interact. energy: -0.179 local terms energy: -71.994227 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -107.891648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.891648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.891648 (E_RNA) where: Base-Base interactions energy: -42.669 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.211 local terms energy: -65.011898 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -114.862532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.862532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.862532 (E_RNA) where: Base-Base interactions energy: -52.526 where: short stacking energy: -42.380 Base-Backbone interact. energy: -0.189 local terms energy: -62.147044 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: 0.100 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -329.834569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.834569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.834569 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -100.074 Base-Backbone interact. energy: 0.147 local terms energy: -109.079130 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -28.602 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -296.121545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.121545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.121545 (E_RNA) where: Base-Base interactions energy: -193.995 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.018 local terms energy: -102.108406 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -295.333806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.333806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.333806 (E_RNA) where: Base-Base interactions energy: -195.180 where: short stacking energy: -99.273 Base-Backbone interact. energy: -0.077 local terms energy: -100.077237 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -12.714 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -270.215981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.215981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.215981 (E_RNA) where: Base-Base interactions energy: -164.912 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.099 local terms energy: -105.205232 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -24.003 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -252.869611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.869611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.869611 (E_RNA) where: Base-Base interactions energy: -163.267 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.220 local terms energy: -89.382592 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -253.002184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.002184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.002184 (E_RNA) where: Base-Base interactions energy: -167.721 where: short stacking energy: -80.733 Base-Backbone interact. energy: 2.271 local terms energy: -87.552710 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -243.872293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.872293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.872293 (E_RNA) where: Base-Base interactions energy: -154.737 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.113 local terms energy: -89.022607 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -19.240 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: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -168.611592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.611592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.611592 (E_RNA) where: Base-Base interactions energy: -90.834 where: short stacking energy: -53.317 Base-Backbone interact. energy: 0.383 local terms energy: -78.160770 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -15.492 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -111.115083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.115083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.115083 (E_RNA) where: Base-Base interactions energy: -33.786 where: short stacking energy: -33.413 Base-Backbone interact. energy: -1.150 local terms energy: -76.179181 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -7.210 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -108.892302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.892302 (E_RNA) where: Base-Base interactions energy: -41.233 where: short stacking energy: -38.492 Base-Backbone interact. energy: -0.605 local terms energy: -67.054602 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -12.652 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: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -340.874859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.874859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.874859 (E_RNA) where: Base-Base interactions energy: -225.963 where: short stacking energy: -98.571 Base-Backbone interact. energy: -0.025 local terms energy: -114.886467 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -31.586 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -303.489644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.489644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.489644 (E_RNA) where: Base-Base interactions energy: -196.398 where: short stacking energy: -88.996 Base-Backbone interact. energy: -0.087 local terms energy: -107.004784 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -26.215 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: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -292.009042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.009042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.009042 (E_RNA) where: Base-Base interactions energy: -188.042 where: short stacking energy: -88.691 Base-Backbone interact. energy: -0.560 local terms energy: -103.407101 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -256.892288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.892288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.892288 (E_RNA) where: Base-Base interactions energy: -164.031 where: short stacking energy: -86.182 Base-Backbone interact. energy: -0.055 local terms energy: -92.805917 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -247.201491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.201491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.201491 (E_RNA) where: Base-Base interactions energy: -161.354 where: short stacking energy: -88.542 Base-Backbone interact. energy: -0.790 local terms energy: -85.058248 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -8.623 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -26.538 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: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -230.860476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.860476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.860476 (E_RNA) where: Base-Base interactions energy: -148.976 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.845 local terms energy: -81.039542 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -15.402 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: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -162.790294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.790294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.790294 (E_RNA) where: Base-Base interactions energy: -84.617 where: short stacking energy: -52.178 Base-Backbone interact. energy: -0.271 local terms energy: -77.902479 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -229.774085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.774085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.774085 (E_RNA) where: Base-Base interactions energy: -139.883 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.191 local terms energy: -89.700248 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -17.584 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: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -114.336315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.336315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.336315 (E_RNA) where: Base-Base interactions energy: -40.635 where: short stacking energy: -34.543 Base-Backbone interact. energy: 0.168 local terms energy: -73.869198 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -5.152 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: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -101.743210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.743210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.743210 (E_RNA) where: Base-Base interactions energy: -30.570 where: short stacking energy: -30.570 Base-Backbone interact. energy: -0.121 local terms energy: -71.051805 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -5.065 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: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -347.018702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.018702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.018702 (E_RNA) where: Base-Base interactions energy: -230.974 where: short stacking energy: -102.969 Base-Backbone interact. energy: 0.245 local terms energy: -116.289789 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -294.543855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.543855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.543855 (E_RNA) where: Base-Base interactions energy: -189.538 where: short stacking energy: -82.270 Base-Backbone interact. energy: -0.494 local terms energy: -104.511779 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -26.329 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -293.586537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.586537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.586537 (E_RNA) where: Base-Base interactions energy: -190.247 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.643 local terms energy: -102.696634 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -25.404 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -251.947885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.947885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.947885 (E_RNA) where: Base-Base interactions energy: -158.910 where: short stacking energy: -81.025 Base-Backbone interact. energy: -0.642 local terms energy: -92.396309 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -9.461 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -242.167700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.167700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.167700 (E_RNA) where: Base-Base interactions energy: -138.498 where: short stacking energy: -73.251 Base-Backbone interact. energy: -0.191 local terms energy: -103.478053 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -15.879 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -159.548715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.548715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.548715 (E_RNA) where: Base-Base interactions energy: -97.222 where: short stacking energy: -56.592 Base-Backbone interact. energy: 3.660 local terms energy: -65.987089 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -9.936 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -240.966924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.966924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.966924 (E_RNA) where: Base-Base interactions energy: -147.767 where: short stacking energy: -81.154 Base-Backbone interact. energy: -0.095 local terms energy: -93.104560 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.032 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -224.638346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.638346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.638346 (E_RNA) where: Base-Base interactions energy: -148.963 where: short stacking energy: -58.204 Base-Backbone interact. energy: -0.485 local terms energy: -75.189958 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -9.575 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: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -109.048858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.048858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.048858 (E_RNA) where: Base-Base interactions energy: -41.691 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.414 local terms energy: -66.943760 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -100.671504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.671504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.671504 (E_RNA) where: Base-Base interactions energy: -49.528 where: short stacking energy: -45.740 Base-Backbone interact. energy: -0.421 local terms energy: -50.722688 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -0.674 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -332.212447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.212447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.212447 (E_RNA) where: Base-Base interactions energy: -229.451 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.132 local terms energy: -102.629398 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -300.381143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.381143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.381143 (E_RNA) where: Base-Base interactions energy: -203.663 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.005 local terms energy: -96.713156 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -25.301 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: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -286.345046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.345046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.345046 (E_RNA) where: Base-Base interactions energy: -185.621 where: short stacking energy: -87.240 Base-Backbone interact. energy: -0.054 local terms energy: -100.670002 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -24.432 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: 432 Temperature: 1.050000 Total energy: -260.052020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.052020 (E_RNA) where: Base-Base interactions energy: -163.703 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.014 local terms energy: -96.335096 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.377 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -245.976212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.976212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.976212 (E_RNA) where: Base-Base interactions energy: -146.887 where: short stacking energy: -73.823 Base-Backbone interact. energy: -0.065 local terms energy: -99.025072 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -161.635104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.635104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.635104 (E_RNA) where: Base-Base interactions energy: -91.122 where: short stacking energy: -45.148 Base-Backbone interact. energy: -0.373 local terms energy: -70.140190 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -15.243 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -216.792944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.792944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.792944 (E_RNA) where: Base-Base interactions energy: -131.998 where: short stacking energy: -64.219 Base-Backbone interact. energy: -0.239 local terms energy: -84.556381 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -12.962 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -216.333399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.333399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.333399 (E_RNA) where: Base-Base interactions energy: -139.255 where: short stacking energy: -52.542 Base-Backbone interact. energy: -0.680 local terms energy: -76.398176 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -12.268 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -110.466336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.466336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.466336 (E_RNA) where: Base-Base interactions energy: -52.658 where: short stacking energy: -49.997 Base-Backbone interact. energy: -0.762 local terms energy: -57.045691 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -107.486636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.486636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.486636 (E_RNA) where: Base-Base interactions energy: -41.840 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.292 local terms energy: -65.354004 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -6.811 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -328.143371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.143371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.143371 (E_RNA) where: Base-Base interactions energy: -220.338 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.002 local terms energy: -107.802844 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -307.704994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.704994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.704994 (E_RNA) where: Base-Base interactions energy: -198.680 where: short stacking energy: -94.624 Base-Backbone interact. energy: -0.348 local terms energy: -108.676288 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -26.805 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: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -291.365308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.365308 (E_RNA) where: Base-Base interactions energy: -194.048 where: short stacking energy: -87.041 Base-Backbone interact. energy: -0.094 local terms energy: -97.223025 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -9.522 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -257.145728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.145728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.145728 (E_RNA) where: Base-Base interactions energy: -166.799 where: short stacking energy: -80.046 Base-Backbone interact. energy: -0.141 local terms energy: -90.206236 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -23.509 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: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -250.139175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.139175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.139175 (E_RNA) where: Base-Base interactions energy: -159.461 where: short stacking energy: -73.442 Base-Backbone interact. energy: -0.604 local terms energy: -90.073928 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.234 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -220.023548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.023548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.023548 (E_RNA) where: Base-Base interactions energy: -132.109 where: short stacking energy: -60.210 Base-Backbone interact. energy: 1.773 local terms energy: -89.686619 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -11.731 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: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -182.449225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.449225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.449225 (E_RNA) where: Base-Base interactions energy: -102.724 where: short stacking energy: -58.284 Base-Backbone interact. energy: -2.269 local terms energy: -77.456975 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -6.504 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -229.153242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.153242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.153242 (E_RNA) where: Base-Base interactions energy: -144.891 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.763 local terms energy: -83.499278 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -11.782 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -128.436429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.436429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.436429 (E_RNA) where: Base-Base interactions energy: -54.880 where: short stacking energy: -31.174 Base-Backbone interact. energy: -1.431 local terms energy: -72.125248 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -3.851 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -102.015354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.015354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.015354 (E_RNA) where: Base-Base interactions energy: -46.866 where: short stacking energy: -36.908 Base-Backbone interact. energy: -0.359 local terms energy: -54.790393 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -305.539576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.539576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.539576 (E_RNA) where: Base-Base interactions energy: -204.907 where: short stacking energy: -96.591 Base-Backbone interact. energy: -1.461 local terms energy: -99.171990 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -336.462142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.462142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.462142 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -103.383 Base-Backbone interact. energy: -0.302 local terms energy: -114.134745 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -258.002490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.002490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.002490 (E_RNA) where: Base-Base interactions energy: -165.136 where: short stacking energy: -76.608 Base-Backbone interact. energy: -1.790 local terms energy: -91.076410 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -15.764 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: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -285.902871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.902871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.902871 (E_RNA) where: Base-Base interactions energy: -188.528 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.014 local terms energy: -97.360762 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -27.623 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -255.491266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.491266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.491266 (E_RNA) where: Base-Base interactions energy: -164.612 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.868 local terms energy: -90.010929 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -13.013 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: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -230.287617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.287617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.287617 (E_RNA) where: Base-Base interactions energy: -144.538 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.095 local terms energy: -85.654997 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -14.705 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: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -242.488626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.488626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.488626 (E_RNA) where: Base-Base interactions energy: -163.899 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.187 local terms energy: -78.402703 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -15.725 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -172.106990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.106990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.106990 (E_RNA) where: Base-Base interactions energy: -93.302 where: short stacking energy: -66.542 Base-Backbone interact. energy: -0.125 local terms energy: -78.679868 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -115.042273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.042273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.042273 (E_RNA) where: Base-Base interactions energy: -48.570 where: short stacking energy: -41.361 Base-Backbone interact. energy: -0.695 local terms energy: -65.776997 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -3.038 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: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -103.569623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.569623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.569623 (E_RNA) where: Base-Base interactions energy: -41.407 where: short stacking energy: -38.746 Base-Backbone interact. energy: 0.981 local terms energy: -63.143563 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -313.696657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.696657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.696657 (E_RNA) where: Base-Base interactions energy: -198.542 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.473 local terms energy: -114.682205 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -319.075570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.075570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.075570 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -95.573 Base-Backbone interact. energy: -0.068 local terms energy: -97.726841 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -26.702 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: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -268.462137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.462137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.462137 (E_RNA) where: Base-Base interactions energy: -166.458 where: short stacking energy: -79.964 Base-Backbone interact. energy: -0.541 local terms energy: -101.463123 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -21.838 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: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -287.328196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.328196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.328196 (E_RNA) where: Base-Base interactions energy: -180.040 where: short stacking energy: -87.530 Base-Backbone interact. energy: 0.720 local terms energy: -108.008071 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -26.902 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: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -257.110452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.110452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.110452 (E_RNA) where: Base-Base interactions energy: -170.559 where: short stacking energy: -86.940 Base-Backbone interact. energy: -0.955 local terms energy: -85.596997 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -254.480563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.480563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.480563 (E_RNA) where: Base-Base interactions energy: -164.412 where: short stacking energy: -75.726 Base-Backbone interact. energy: -0.362 local terms energy: -89.706711 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -21.797 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: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -232.022585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.022585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.022585 (E_RNA) where: Base-Base interactions energy: -140.137 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.796 local terms energy: -91.088933 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -20.974 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -119.823036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.823036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.823036 (E_RNA) where: Base-Base interactions energy: -58.470 where: short stacking energy: -47.848 Base-Backbone interact. energy: -0.372 local terms energy: -60.981033 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -2.227 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: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -105.721202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.721202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.721202 (E_RNA) where: Base-Base interactions energy: -36.736 where: short stacking energy: -29.832 Base-Backbone interact. energy: -1.157 local terms energy: -67.829075 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -3.705 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: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -112.291789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.291789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.291789 (E_RNA) where: Base-Base interactions energy: -38.778 where: short stacking energy: -25.614 Base-Backbone interact. energy: 2.439 local terms energy: -75.952673 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -12.307 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: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -309.494357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.494357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.494357 (E_RNA) where: Base-Base interactions energy: -199.672 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.003 local terms energy: -109.820091 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -29.667 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: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -328.364903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.364903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.364903 (E_RNA) where: Base-Base interactions energy: -218.643 where: short stacking energy: -109.140 Base-Backbone interact. energy: -0.066 local terms energy: -109.656210 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -33.724 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -297.192097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.192097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.192097 (E_RNA) where: Base-Base interactions energy: -196.251 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.200 local terms energy: -100.741266 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -258.309744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.309744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.309744 (E_RNA) where: Base-Base interactions energy: -158.341 where: short stacking energy: -75.891 Base-Backbone interact. energy: -0.230 local terms energy: -99.739007 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -13.351 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: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -263.685484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.685484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.685484 (E_RNA) where: Base-Base interactions energy: -180.347 where: short stacking energy: -76.458 Base-Backbone interact. energy: -0.109 local terms energy: -83.229650 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -7.738 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -237.353604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.353604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.353604 (E_RNA) where: Base-Base interactions energy: -143.402 where: short stacking energy: -69.767 Base-Backbone interact. energy: -1.864 local terms energy: -92.087699 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -239.862584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.862584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.862584 (E_RNA) where: Base-Base interactions energy: -161.769 where: short stacking energy: -72.388 Base-Backbone interact. energy: 2.111 local terms energy: -80.204343 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -13.785 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: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -115.439679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.439679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.439679 (E_RNA) where: Base-Base interactions energy: -51.483 where: short stacking energy: -40.113 Base-Backbone interact. energy: -0.528 local terms energy: -63.428711 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: 0.794 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: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -104.720594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.720594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720594 (E_RNA) where: Base-Base interactions energy: -33.869 where: short stacking energy: -19.177 Base-Backbone interact. energy: -1.126 local terms energy: -69.725157 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: 3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -93.141630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.141630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.141630 (E_RNA) where: Base-Base interactions energy: -28.524 where: short stacking energy: -27.748 Base-Backbone interact. energy: 1.564 local terms energy: -66.180840 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -323.900835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.900835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.900835 (E_RNA) where: Base-Base interactions energy: -205.279 where: short stacking energy: -94.825 Base-Backbone interact. energy: -0.789 local terms energy: -117.833359 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -32.168 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -329.204527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.204527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.204527 (E_RNA) where: Base-Base interactions energy: -224.238 where: short stacking energy: -101.286 Base-Backbone interact. energy: -0.614 local terms energy: -104.352894 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -27.843 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: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -301.632118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.632118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.632118 (E_RNA) where: Base-Base interactions energy: -191.796 where: short stacking energy: -97.522 Base-Backbone interact. energy: -0.006 local terms energy: -109.829606 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -31.354 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -261.869899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.869899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.869899 (E_RNA) where: Base-Base interactions energy: -160.292 where: short stacking energy: -82.020 Base-Backbone interact. energy: -0.377 local terms energy: -101.200171 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -20.470 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: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -252.647704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.647704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.647704 (E_RNA) where: Base-Base interactions energy: -153.000 where: short stacking energy: -86.760 Base-Backbone interact. energy: -1.029 local terms energy: -98.619328 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -243.165938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.165938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.165938 (E_RNA) where: Base-Base interactions energy: -162.945 where: short stacking energy: -72.456 Base-Backbone interact. energy: -0.023 local terms energy: -80.198461 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -17.507 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: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -231.196462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.196462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.196462 (E_RNA) where: Base-Base interactions energy: -147.705 where: short stacking energy: -69.233 Base-Backbone interact. energy: 1.032 local terms energy: -84.523495 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -128.651896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.651896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.651896 (E_RNA) where: Base-Base interactions energy: -56.982 where: short stacking energy: -41.309 Base-Backbone interact. energy: -0.316 local terms energy: -71.353667 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: 1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -120.601718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.601718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.601718 (E_RNA) where: Base-Base interactions energy: -55.076 where: short stacking energy: -34.308 Base-Backbone interact. energy: -0.210 local terms energy: -65.315142 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -1.601 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -99.504698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.504698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.504698 (E_RNA) where: Base-Base interactions energy: -40.581 where: short stacking energy: -29.034 Base-Backbone interact. energy: 1.087 local terms energy: -60.011165 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -2.684 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -327.748954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.748954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.748954 (E_RNA) where: Base-Base interactions energy: -223.559 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.284 local terms energy: -103.906283 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -313.356923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.356923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.356923 (E_RNA) where: Base-Base interactions energy: -212.570 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.057 local terms energy: -100.730121 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -29.735 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -251.880428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.880428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.880428 (E_RNA) where: Base-Base interactions energy: -159.960 where: short stacking energy: -79.294 Base-Backbone interact. energy: -0.352 local terms energy: -91.567928 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -19.988 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: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -285.834629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.834629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.834629 (E_RNA) where: Base-Base interactions energy: -182.962 where: short stacking energy: -81.173 Base-Backbone interact. energy: -0.534 local terms energy: -102.338358 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -24.964 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -255.701826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.701826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.701826 (E_RNA) where: Base-Base interactions energy: -165.099 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.669 local terms energy: -89.933109 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -11.392 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -254.036600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.036600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.036600 (E_RNA) where: Base-Base interactions energy: -162.840 where: short stacking energy: -82.322 Base-Backbone interact. energy: -0.447 local terms energy: -90.749389 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -26.622 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -223.527597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.527597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.527597 (E_RNA) where: Base-Base interactions energy: -143.967 where: short stacking energy: -69.303 Base-Backbone interact. energy: -0.171 local terms energy: -79.388857 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -15.664 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: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -131.253823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.253823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.253823 (E_RNA) where: Base-Base interactions energy: -49.067 where: short stacking energy: -42.618 Base-Backbone interact. energy: -0.175 local terms energy: -82.012385 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -5.304 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -122.613982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.613982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.613982 (E_RNA) where: Base-Base interactions energy: -67.609 where: short stacking energy: -37.897 Base-Backbone interact. energy: -1.226 local terms energy: -53.779814 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -101.036070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.036070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.036070 (E_RNA) where: Base-Base interactions energy: -30.541 where: short stacking energy: -26.973 Base-Backbone interact. energy: -0.476 local terms energy: -70.018476 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -316.951391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.951391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.951391 (E_RNA) where: Base-Base interactions energy: -218.873 where: short stacking energy: -88.280 Base-Backbone interact. energy: 0.977 local terms energy: -99.055348 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -15.805 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -311.441668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.441668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.441668 (E_RNA) where: Base-Base interactions energy: -204.252 where: short stacking energy: -96.298 Base-Backbone interact. energy: -0.064 local terms energy: -107.125229 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -28.891 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -264.804828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.804828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.804828 (E_RNA) where: Base-Base interactions energy: -159.949 where: short stacking energy: -80.589 Base-Backbone interact. energy: -0.443 local terms energy: -104.412983 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -22.169 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: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -280.686680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.686680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.686680 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.090 local terms energy: -89.141761 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -248.148083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.148083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.148083 (E_RNA) where: Base-Base interactions energy: -158.548 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.777 local terms energy: -88.822189 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -245.179250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.179250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.179250 (E_RNA) where: Base-Base interactions energy: -157.941 where: short stacking energy: -69.420 Base-Backbone interact. energy: -0.551 local terms energy: -86.686945 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -237.059161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.059161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.059161 (E_RNA) where: Base-Base interactions energy: -155.375 where: short stacking energy: -73.308 Base-Backbone interact. energy: 1.519 local terms energy: -83.203250 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -122.481775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.481775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.481775 (E_RNA) where: Base-Base interactions energy: -56.806 where: short stacking energy: -37.455 Base-Backbone interact. energy: -0.599 local terms energy: -65.077064 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -121.534480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.534480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.534480 (E_RNA) where: Base-Base interactions energy: -46.755 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.634 local terms energy: -74.145744 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -103.622120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.622120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.622120 (E_RNA) where: Base-Base interactions energy: -33.991 where: short stacking energy: -32.651 Base-Backbone interact. energy: -0.193 local terms energy: -69.438048 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -13.091 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: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -318.951703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.951703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.951703 (E_RNA) where: Base-Base interactions energy: -202.196 where: short stacking energy: -97.157 Base-Backbone interact. energy: -1.456 local terms energy: -115.299826 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -28.752 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: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -316.987615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.987615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.987615 (E_RNA) where: Base-Base interactions energy: -206.567 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.103 local terms energy: -110.317286 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -26.999 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -300.557146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.557146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.557146 (E_RNA) where: Base-Base interactions energy: -196.762 where: short stacking energy: -90.277 Base-Backbone interact. energy: -0.008 local terms energy: -103.786866 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -27.153 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -256.866910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.866910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.866910 (E_RNA) where: Base-Base interactions energy: -165.519 where: short stacking energy: -87.655 Base-Backbone interact. energy: -0.116 local terms energy: -91.231530 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -19.665 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -242.211727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.211727 (E_RNA) where: Base-Base interactions energy: -151.333 where: short stacking energy: -59.760 Base-Backbone interact. energy: 1.844 local terms energy: -92.723380 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -15.687 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -245.866495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.866495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.866495 (E_RNA) where: Base-Base interactions energy: -157.527 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.510 local terms energy: -87.828838 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -14.571 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: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -229.074038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.074038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.074038 (E_RNA) where: Base-Base interactions energy: -144.826 where: short stacking energy: -65.563 Base-Backbone interact. energy: -0.310 local terms energy: -83.937789 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -117.720422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.720422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.720422 (E_RNA) where: Base-Base interactions energy: -48.952 where: short stacking energy: -47.376 Base-Backbone interact. energy: 2.277 local terms energy: -71.045462 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -117.755423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.755423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.755423 (E_RNA) where: Base-Base interactions energy: -46.151 where: short stacking energy: -44.832 Base-Backbone interact. energy: -0.965 local terms energy: -70.639342 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -8.973 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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -100.366809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.366809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.366809 (E_RNA) where: Base-Base interactions energy: -29.524 where: short stacking energy: -27.389 Base-Backbone interact. energy: -0.153 local terms energy: -70.690016 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: 1.841 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: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -315.289027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.289027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.289027 (E_RNA) where: Base-Base interactions energy: -206.992 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.020 local terms energy: -108.276746 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -320.741470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.741470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.741470 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -96.858 Base-Backbone interact. energy: -0.102 local terms energy: -106.380807 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -29.799 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: 441 Temperature: 1.000000 Total energy: -289.601983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.601983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.601983 (E_RNA) where: Base-Base interactions energy: -195.716 where: short stacking energy: -94.790 Base-Backbone interact. energy: -0.001 local terms energy: -93.884297 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -250.140234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.140234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.140234 (E_RNA) where: Base-Base interactions energy: -160.930 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.540 local terms energy: -88.670493 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -21.530 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -243.101582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.101582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.101582 (E_RNA) where: Base-Base interactions energy: -151.582 where: short stacking energy: -82.211 Base-Backbone interact. energy: -0.007 local terms energy: -91.512341 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -13.110 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: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -230.579034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.579034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.579034 (E_RNA) where: Base-Base interactions energy: -141.218 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.216 local terms energy: -89.144513 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -15.762 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -242.839183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.839183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.839183 (E_RNA) where: Base-Base interactions energy: -157.161 where: short stacking energy: -71.524 Base-Backbone interact. energy: -1.209 local terms energy: -84.469087 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -119.565688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.565688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.565688 (E_RNA) where: Base-Base interactions energy: -46.526 where: short stacking energy: -32.682 Base-Backbone interact. energy: 1.085 local terms energy: -74.124284 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -2.748 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -120.119535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.119535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.119535 (E_RNA) where: Base-Base interactions energy: -58.654 where: short stacking energy: -41.302 Base-Backbone interact. energy: 0.656 local terms energy: -62.120877 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -10.924 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: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -109.880681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.880681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.880681 (E_RNA) where: Base-Base interactions energy: -49.906 where: short stacking energy: -30.592 Base-Backbone interact. energy: 0.827 local terms energy: -60.801690 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.639 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -338.088743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.088743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.088743 (E_RNA) where: Base-Base interactions energy: -225.220 where: short stacking energy: -96.016 Base-Backbone interact. energy: -0.475 local terms energy: -112.394523 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -31.731 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: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -315.264960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.264960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.264960 (E_RNA) where: Base-Base interactions energy: -203.651 where: short stacking energy: -102.239 Base-Backbone interact. energy: -0.703 local terms energy: -110.910703 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -33.529 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: 442 Temperature: 1.000000 Total energy: -292.118598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.118598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.118598 (E_RNA) where: Base-Base interactions energy: -184.790 where: short stacking energy: -89.502 Base-Backbone interact. energy: -0.598 local terms energy: -106.729980 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -25.831 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -247.918622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.918622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.918622 (E_RNA) where: Base-Base interactions energy: -149.108 where: short stacking energy: -78.949 Base-Backbone interact. energy: -0.012 local terms energy: -98.798417 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -15.145 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: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -244.465200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.465200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.465200 (E_RNA) where: Base-Base interactions energy: -158.933 where: short stacking energy: -68.391 Base-Backbone interact. energy: -1.039 local terms energy: -84.493885 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -14.420 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: 442 Temperature: 1.150000 Total energy: -251.638477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.638477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.638477 (E_RNA) where: Base-Base interactions energy: -159.170 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.126 local terms energy: -92.342828 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -13.193 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -232.692961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.692961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.692961 (E_RNA) where: Base-Base interactions energy: -141.954 where: short stacking energy: -69.122 Base-Backbone interact. energy: -0.054 local terms energy: -90.685736 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -19.964 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: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -124.303751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.303751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.303751 (E_RNA) where: Base-Base interactions energy: -56.980 where: short stacking energy: -41.186 Base-Backbone interact. energy: 1.749 local terms energy: -69.072829 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -5.322 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: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -103.197757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.197757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197757 (E_RNA) where: Base-Base interactions energy: -47.980 where: short stacking energy: -41.355 Base-Backbone interact. energy: 1.122 local terms energy: -56.339614 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -6.831 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -98.408942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.408942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.408942 (E_RNA) where: Base-Base interactions energy: -36.841 where: short stacking energy: -37.633 Base-Backbone interact. energy: -0.082 local terms energy: -61.486395 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -5.281 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -330.023926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.023926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.023926 (E_RNA) where: Base-Base interactions energy: -229.153 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.293 local terms energy: -100.578203 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -25.511 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -304.786674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.786674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.786674 (E_RNA) where: Base-Base interactions energy: -204.441 where: short stacking energy: -101.593 Base-Backbone interact. energy: 0.405 local terms energy: -100.750610 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -28.726 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: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -290.135381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.135381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.135381 (E_RNA) where: Base-Base interactions energy: -184.003 where: short stacking energy: -96.017 Base-Backbone interact. energy: -0.239 local terms energy: -105.893822 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -270.400127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.400127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.400127 (E_RNA) where: Base-Base interactions energy: -165.328 where: short stacking energy: -76.537 Base-Backbone interact. energy: 1.386 local terms energy: -106.458704 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -25.961 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -240.576385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.576385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.576385 (E_RNA) where: Base-Base interactions energy: -149.247 where: short stacking energy: -78.594 Base-Backbone interact. energy: -1.045 local terms energy: -90.284763 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -22.260 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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -253.027088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.027088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.027088 (E_RNA) where: Base-Base interactions energy: -160.094 where: short stacking energy: -81.471 Base-Backbone interact. energy: -0.114 local terms energy: -92.819144 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -239.861165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.861165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.861165 (E_RNA) where: Base-Base interactions energy: -143.183 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.428 local terms energy: -96.250282 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -117.413042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.413042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.413042 (E_RNA) where: Base-Base interactions energy: -62.078 where: short stacking energy: -39.184 Base-Backbone interact. energy: -0.272 local terms energy: -55.063419 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: 3.332 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: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -118.091648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.091648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.091648 (E_RNA) where: Base-Base interactions energy: -59.486 where: short stacking energy: -34.120 Base-Backbone interact. energy: -0.884 local terms energy: -57.722100 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -107.212831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.212831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.212831 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -31.385 Base-Backbone interact. energy: 3.738 local terms energy: -73.150929 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -7.289 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -334.381178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.381178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.381178 (E_RNA) where: Base-Base interactions energy: -235.924 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.797 local terms energy: -97.659759 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -301.219918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.219918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.219918 (E_RNA) where: Base-Base interactions energy: -201.607 where: short stacking energy: -95.387 Base-Backbone interact. energy: -0.737 local terms energy: -98.876339 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -27.359 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: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -297.393380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.393380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.393380 (E_RNA) where: Base-Base interactions energy: -187.732 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.002 local terms energy: -109.658989 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -263.762495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.762495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.762495 (E_RNA) where: Base-Base interactions energy: -166.522 where: short stacking energy: -83.462 Base-Backbone interact. energy: 0.180 local terms energy: -97.420707 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -8.418 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -252.195362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.195362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.195362 (E_RNA) where: Base-Base interactions energy: -164.454 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.206 local terms energy: -87.534739 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -256.104524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.104524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.104524 (E_RNA) where: Base-Base interactions energy: -159.154 where: short stacking energy: -86.888 Base-Backbone interact. energy: 0.503 local terms energy: -97.453946 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -24.510 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: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -242.114450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.114450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.114450 (E_RNA) where: Base-Base interactions energy: -162.006 where: short stacking energy: -79.317 Base-Backbone interact. energy: -0.507 local terms energy: -79.601741 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -116.357729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.357729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.357729 (E_RNA) where: Base-Base interactions energy: -49.813 where: short stacking energy: -46.233 Base-Backbone interact. energy: -0.299 local terms energy: -66.245754 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -111.877569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.877569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.877569 (E_RNA) where: Base-Base interactions energy: -39.504 where: short stacking energy: -31.731 Base-Backbone interact. energy: -0.297 local terms energy: -72.076420 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -104.954051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.954051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.954051 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -30.255 Base-Backbone interact. energy: -0.153 local terms energy: -59.511024 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -338.069187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.069187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.069187 (E_RNA) where: Base-Base interactions energy: -229.414 where: short stacking energy: -91.253 Base-Backbone interact. energy: -1.288 local terms energy: -107.366606 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -27.565 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: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -302.520734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.520734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.520734 (E_RNA) where: Base-Base interactions energy: -197.161 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.167 local terms energy: -105.193114 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -26.985 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -304.866115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.866115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.866115 (E_RNA) where: Base-Base interactions energy: -196.917 where: short stacking energy: -95.779 Base-Backbone interact. energy: -0.801 local terms energy: -107.148006 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -262.837848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.837848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.837848 (E_RNA) where: Base-Base interactions energy: -165.030 where: short stacking energy: -81.092 Base-Backbone interact. energy: -0.118 local terms energy: -97.689722 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -255.363755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.363755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.363755 (E_RNA) where: Base-Base interactions energy: -164.350 where: short stacking energy: -88.160 Base-Backbone interact. energy: -0.580 local terms energy: -90.433643 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -242.141695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.141695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.141695 (E_RNA) where: Base-Base interactions energy: -150.796 where: short stacking energy: -74.390 Base-Backbone interact. energy: 0.101 local terms energy: -91.446374 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -14.131 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: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -238.891212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.891212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.891212 (E_RNA) where: Base-Base interactions energy: -147.542 where: short stacking energy: -72.658 Base-Backbone interact. energy: -0.642 local terms energy: -90.706352 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -132.433956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.433956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.433956 (E_RNA) where: Base-Base interactions energy: -50.437 where: short stacking energy: -50.437 Base-Backbone interact. energy: -0.008 local terms energy: -81.989181 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -17.469 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: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -106.021626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.021626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.021626 (E_RNA) where: Base-Base interactions energy: -41.487 where: short stacking energy: -40.641 Base-Backbone interact. energy: -1.015 local terms energy: -63.519205 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -103.530247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.530247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.530247 (E_RNA) where: Base-Base interactions energy: -36.570 where: short stacking energy: -28.983 Base-Backbone interact. energy: -0.309 local terms energy: -66.650844 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -317.362370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.362370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.362370 (E_RNA) where: Base-Base interactions energy: -205.661 where: short stacking energy: -105.389 Base-Backbone interact. energy: -0.129 local terms energy: -111.572316 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -342.414129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.414129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.414129 (E_RNA) where: Base-Base interactions energy: -228.650 where: short stacking energy: -96.101 Base-Backbone interact. energy: -1.057 local terms energy: -112.707124 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -287.814391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.814391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.814391 (E_RNA) where: Base-Base interactions energy: -189.753 where: short stacking energy: -91.200 Base-Backbone interact. energy: 0.607 local terms energy: -98.669116 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -27.331 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -272.960807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.960807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.960807 (E_RNA) where: Base-Base interactions energy: -182.477 where: short stacking energy: -73.677 Base-Backbone interact. energy: 0.202 local terms energy: -90.685720 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -262.767931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.767931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.767931 (E_RNA) where: Base-Base interactions energy: -168.547 where: short stacking energy: -92.064 Base-Backbone interact. energy: -0.206 local terms energy: -94.015560 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -24.648 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: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -251.288956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.288956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.288956 (E_RNA) where: Base-Base interactions energy: -151.043 where: short stacking energy: -80.554 Base-Backbone interact. energy: -0.077 local terms energy: -100.168542 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -22.510 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: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -241.103523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.103523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.103523 (E_RNA) where: Base-Base interactions energy: -157.705 where: short stacking energy: -75.365 Base-Backbone interact. energy: -1.655 local terms energy: -81.744158 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -124.027976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.027976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.027976 (E_RNA) where: Base-Base interactions energy: -62.092 where: short stacking energy: -48.005 Base-Backbone interact. energy: -0.048 local terms energy: -61.888176 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -111.315347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.315347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.315347 (E_RNA) where: Base-Base interactions energy: -37.865 where: short stacking energy: -36.578 Base-Backbone interact. energy: 3.509 local terms energy: -76.959234 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -106.352749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.352749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.352749 (E_RNA) where: Base-Base interactions energy: -40.285 where: short stacking energy: -39.979 Base-Backbone interact. energy: -0.063 local terms energy: -66.005722 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -7.509 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: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -311.231092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.231092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.231092 (E_RNA) where: Base-Base interactions energy: -199.798 where: short stacking energy: -89.440 Base-Backbone interact. energy: -0.050 local terms energy: -111.383317 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -324.943282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.943282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.943282 (E_RNA) where: Base-Base interactions energy: -222.339 where: short stacking energy: -98.021 Base-Backbone interact. energy: -0.006 local terms energy: -102.598808 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -294.582360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.582360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.582360 (E_RNA) where: Base-Base interactions energy: -185.775 where: short stacking energy: -80.601 Base-Backbone interact. energy: -0.161 local terms energy: -108.646484 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -22.559 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -259.816056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.816056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.816056 (E_RNA) where: Base-Base interactions energy: -167.537 where: short stacking energy: -81.549 Base-Backbone interact. energy: -0.003 local terms energy: -92.276360 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -22.917 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -248.646191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.646191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.646191 (E_RNA) where: Base-Base interactions energy: -156.877 where: short stacking energy: -75.576 Base-Backbone interact. energy: -0.215 local terms energy: -91.555047 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -240.574208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.574208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.574208 (E_RNA) where: Base-Base interactions energy: -153.662 where: short stacking energy: -72.625 Base-Backbone interact. energy: -0.690 local terms energy: -86.221974 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -20.808 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: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -237.169560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.169560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.169560 (E_RNA) where: Base-Base interactions energy: -153.846 where: short stacking energy: -74.360 Base-Backbone interact. energy: -0.829 local terms energy: -82.494572 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -110.832704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.832704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.832704 (E_RNA) where: Base-Base interactions energy: -45.160 where: short stacking energy: -26.386 Base-Backbone interact. energy: -1.302 local terms energy: -64.370240 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: 4.207 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: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -122.020836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.020836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.020836 (E_RNA) where: Base-Base interactions energy: -57.332 where: short stacking energy: -40.351 Base-Backbone interact. energy: -0.603 local terms energy: -64.086092 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -1.123 tors. eta vs tors. theta energy: -6.942 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: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -102.472262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.472262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.472262 (E_RNA) where: Base-Base interactions energy: -51.036 where: short stacking energy: -33.009 Base-Backbone interact. energy: 0.859 local terms energy: -52.295862 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -8.958 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -3.075 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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -337.693559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.693559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.693559 (E_RNA) where: Base-Base interactions energy: -219.759 where: short stacking energy: -96.230 Base-Backbone interact. energy: -3.577 local terms energy: -114.357536 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -30.012 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -296.968914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.968914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.968914 (E_RNA) where: Base-Base interactions energy: -188.661 where: short stacking energy: -76.755 Base-Backbone interact. energy: -0.066 local terms energy: -108.241602 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -17.612 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -274.698590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.698590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.698590 (E_RNA) where: Base-Base interactions energy: -176.610 where: short stacking energy: -85.730 Base-Backbone interact. energy: -0.701 local terms energy: -97.387007 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -13.236 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: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -291.424914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.424914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.424914 (E_RNA) where: Base-Base interactions energy: -190.691 where: short stacking energy: -78.584 Base-Backbone interact. energy: -0.953 local terms energy: -99.781094 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -27.170 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -240.373923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.373923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.373923 (E_RNA) where: Base-Base interactions energy: -157.484 where: short stacking energy: -70.548 Base-Backbone interact. energy: 1.249 local terms energy: -84.139682 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -18.382 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -229.898796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.898796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.898796 (E_RNA) where: Base-Base interactions energy: -150.190 where: short stacking energy: -74.552 Base-Backbone interact. energy: -1.003 local terms energy: -78.705506 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -15.906 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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -237.507122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.507122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.507122 (E_RNA) where: Base-Base interactions energy: -158.304 where: short stacking energy: -66.800 Base-Backbone interact. energy: 1.147 local terms energy: -80.349387 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -15.185 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -140.121607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.121607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.121607 (E_RNA) where: Base-Base interactions energy: -60.205 where: short stacking energy: -31.137 Base-Backbone interact. energy: 0.957 local terms energy: -80.873909 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -116.503668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.503668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.503668 (E_RNA) where: Base-Base interactions energy: -42.249 where: short stacking energy: -28.872 Base-Backbone interact. energy: -0.297 local terms energy: -73.957691 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -7.089 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: 448 Temperature: 1.350000 Total energy: -116.431555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.431555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.431555 (E_RNA) where: Base-Base interactions energy: -49.927 where: short stacking energy: -33.643 Base-Backbone interact. energy: -1.417 local terms energy: -65.087371 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -2.580 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -344.283935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.283935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.283935 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -100.496 Base-Backbone interact. energy: -0.838 local terms energy: -115.363153 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -31.031 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -297.843617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.843617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.843617 (E_RNA) where: Base-Base interactions energy: -189.723 where: short stacking energy: -93.134 Base-Backbone interact. energy: -0.671 local terms energy: -107.449495 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -26.330 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: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -270.256293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.256293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.256293 (E_RNA) where: Base-Base interactions energy: -166.969 where: short stacking energy: -86.618 Base-Backbone interact. energy: -0.021 local terms energy: -103.266661 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -23.589 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: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -277.135100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.135100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.135100 (E_RNA) where: Base-Base interactions energy: -175.043 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.601 local terms energy: -101.490578 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -15.121 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -266.479612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.479612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.479612 (E_RNA) where: Base-Base interactions energy: -168.054 where: short stacking energy: -72.395 Base-Backbone interact. energy: -0.200 local terms energy: -98.225022 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -256.412076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.412076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.412076 (E_RNA) where: Base-Base interactions energy: -166.936 where: short stacking energy: -79.629 Base-Backbone interact. energy: 0.006 local terms energy: -89.482281 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -20.043 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -232.195400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.195400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.195400 (E_RNA) where: Base-Base interactions energy: -145.783 where: short stacking energy: -65.812 Base-Backbone interact. energy: 0.005 local terms energy: -86.417096 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -116.265750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.265750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.265750 (E_RNA) where: Base-Base interactions energy: -50.311 where: short stacking energy: -46.052 Base-Backbone interact. energy: -0.144 local terms energy: -65.810739 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -119.952474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.952474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.952474 (E_RNA) where: Base-Base interactions energy: -57.862 where: short stacking energy: -40.346 Base-Backbone interact. energy: 0.888 local terms energy: -62.978169 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: 0.042 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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -96.394334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.394334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394334 (E_RNA) where: Base-Base interactions energy: -37.937 where: short stacking energy: -35.039 Base-Backbone interact. energy: 0.222 local terms energy: -58.678792 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -8.479 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -339.021658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.021658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.021658 (E_RNA) where: Base-Base interactions energy: -227.905 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.066 local terms energy: -111.050222 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -29.740 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: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -297.027433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.027433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.027433 (E_RNA) where: Base-Base interactions energy: -194.308 where: short stacking energy: -92.525 Base-Backbone interact. energy: -0.054 local terms energy: -102.665047 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -29.911 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: 450 Temperature: 1.000000 Total energy: -265.008915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.008915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.008915 (E_RNA) where: Base-Base interactions energy: -155.526 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.045 local terms energy: -109.437542 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -280.931488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.931488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.931488 (E_RNA) where: Base-Base interactions energy: -184.756 where: short stacking energy: -85.008 Base-Backbone interact. energy: -0.238 local terms energy: -95.937625 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -248.215959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.215959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.215959 (E_RNA) where: Base-Base interactions energy: -163.087 where: short stacking energy: -85.837 Base-Backbone interact. energy: -1.509 local terms energy: -83.619163 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -249.722530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.722530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.722530 (E_RNA) where: Base-Base interactions energy: -164.966 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.242 local terms energy: -84.515198 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -199.361202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.361202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.361202 (E_RNA) where: Base-Base interactions energy: -118.120 where: short stacking energy: -60.087 Base-Backbone interact. energy: 0.126 local terms energy: -81.366931 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -12.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -121.029574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.029574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.029574 (E_RNA) where: Base-Base interactions energy: -65.822 where: short stacking energy: -49.669 Base-Backbone interact. energy: -0.176 local terms energy: -55.031516 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -8.164 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: 450 Temperature: 1.300000 Total energy: -103.639010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.639010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.639010 (E_RNA) where: Base-Base interactions energy: -43.409 where: short stacking energy: -43.320 Base-Backbone interact. energy: -0.236 local terms energy: -59.994273 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -4.609 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -108.962287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.962287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.962287 (E_RNA) where: Base-Base interactions energy: -32.333 where: short stacking energy: -14.974 Base-Backbone interact. energy: -0.804 local terms energy: -75.825319 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -1.207 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: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -337.951106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.951106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.951106 (E_RNA) where: Base-Base interactions energy: -238.587 where: short stacking energy: -96.172 Base-Backbone interact. energy: -0.126 local terms energy: -99.237780 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -310.661388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.661388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.661388 (E_RNA) where: Base-Base interactions energy: -202.868 where: short stacking energy: -99.703 Base-Backbone interact. energy: 1.578 local terms energy: -109.371360 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -31.073 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: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -262.646716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.646716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.646716 (E_RNA) where: Base-Base interactions energy: -156.011 where: short stacking energy: -78.288 Base-Backbone interact. energy: -0.731 local terms energy: -105.904941 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -289.912424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.912424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.912424 (E_RNA) where: Base-Base interactions energy: -190.632 where: short stacking energy: -85.799 Base-Backbone interact. energy: -1.754 local terms energy: -97.526791 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -25.413 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -247.369075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.369075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.369075 (E_RNA) where: Base-Base interactions energy: -158.524 where: short stacking energy: -70.086 Base-Backbone interact. energy: -0.140 local terms energy: -88.705143 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -15.172 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -227.245071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.245071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.245071 (E_RNA) where: Base-Base interactions energy: -148.338 where: short stacking energy: -70.999 Base-Backbone interact. energy: -0.178 local terms energy: -78.729663 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -11.270 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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -232.238026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.238026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.238026 (E_RNA) where: Base-Base interactions energy: -152.868 where: short stacking energy: -52.603 Base-Backbone interact. energy: 0.568 local terms energy: -79.937776 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -125.485882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.485882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.485882 (E_RNA) where: Base-Base interactions energy: -58.382 where: short stacking energy: -37.824 Base-Backbone interact. energy: 2.289 local terms energy: -69.393488 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -6.646 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: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -104.667935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.667935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.667935 (E_RNA) where: Base-Base interactions energy: -31.705 where: short stacking energy: -29.545 Base-Backbone interact. energy: -0.435 local terms energy: -72.528010 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -6.781 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: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -119.684532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.684532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.684532 (E_RNA) where: Base-Base interactions energy: -50.214 where: short stacking energy: -35.660 Base-Backbone interact. energy: 0.136 local terms energy: -69.606400 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -4.700 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -340.146030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.146030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.146030 (E_RNA) where: Base-Base interactions energy: -224.847 where: short stacking energy: -104.139 Base-Backbone interact. energy: -0.005 local terms energy: -115.293662 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -34.694 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: 452 Temperature: 0.950000 Total energy: -302.693630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.693630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.693630 (E_RNA) where: Base-Base interactions energy: -198.756 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.032 local terms energy: -103.905601 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -290.470283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.470283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.470283 (E_RNA) where: Base-Base interactions energy: -180.578 where: short stacking energy: -85.191 Base-Backbone interact. energy: -0.132 local terms energy: -109.760721 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -253.505422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.505422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.505422 (E_RNA) where: Base-Base interactions energy: -160.959 where: short stacking energy: -82.281 Base-Backbone interact. energy: -1.156 local terms energy: -91.391077 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -10.307 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: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -246.773232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.773232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.773232 (E_RNA) where: Base-Base interactions energy: -158.956 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.120 local terms energy: -87.697703 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -16.590 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -224.361306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.361306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.361306 (E_RNA) where: Base-Base interactions energy: -142.269 where: short stacking energy: -63.576 Base-Backbone interact. energy: 2.031 local terms energy: -84.123280 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -13.763 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: 452 Temperature: 1.200000 Total energy: -237.850701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.850701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.850701 (E_RNA) where: Base-Base interactions energy: -160.692 where: short stacking energy: -65.071 Base-Backbone interact. energy: -0.481 local terms energy: -76.677563 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -9.021 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -119.032352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.032352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.032352 (E_RNA) where: Base-Base interactions energy: -47.385 where: short stacking energy: -45.351 Base-Backbone interact. energy: -0.259 local terms energy: -71.387948 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -6.371 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: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -114.781813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.781813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.781813 (E_RNA) where: Base-Base interactions energy: -44.323 where: short stacking energy: -38.882 Base-Backbone interact. energy: -0.139 local terms energy: -70.320266 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -111.773781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.773781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.773781 (E_RNA) where: Base-Base interactions energy: -43.705 where: short stacking energy: -27.866 Base-Backbone interact. energy: 1.134 local terms energy: -69.203149 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -332.919286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.919286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.919286 (E_RNA) where: Base-Base interactions energy: -216.264 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.523 local terms energy: -116.131741 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -32.146 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -312.382729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.382729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.382729 (E_RNA) where: Base-Base interactions energy: -203.959 where: short stacking energy: -94.126 Base-Backbone interact. energy: -0.282 local terms energy: -108.142042 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -26.341 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -293.237999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.237999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.237999 (E_RNA) where: Base-Base interactions energy: -186.099 where: short stacking energy: -99.527 Base-Backbone interact. energy: -0.050 local terms energy: -107.089771 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -28.972 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -250.335889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.335889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.335889 (E_RNA) where: Base-Base interactions energy: -153.148 where: short stacking energy: -80.352 Base-Backbone interact. energy: -0.044 local terms energy: -97.143631 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -21.787 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: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -253.127542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.127542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.127542 (E_RNA) where: Base-Base interactions energy: -154.375 where: short stacking energy: -81.132 Base-Backbone interact. energy: -0.526 local terms energy: -98.226350 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -232.228568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.228568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.228568 (E_RNA) where: Base-Base interactions energy: -148.952 where: short stacking energy: -60.709 Base-Backbone interact. energy: -0.427 local terms energy: -82.849422 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -234.064626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.064626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.064626 (E_RNA) where: Base-Base interactions energy: -154.663 where: short stacking energy: -72.844 Base-Backbone interact. energy: -0.052 local terms energy: -79.349201 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -9.247 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -111.248303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.248303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.248303 (E_RNA) where: Base-Base interactions energy: -47.269 where: short stacking energy: -43.867 Base-Backbone interact. energy: -0.151 local terms energy: -63.828685 where: bonds (distance) C4'-P energy: -9.501 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -108.161335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.161335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.161335 (E_RNA) where: Base-Base interactions energy: -41.305 where: short stacking energy: -41.305 Base-Backbone interact. energy: -0.215 local terms energy: -66.641981 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -95.793700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.793700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.793700 (E_RNA) where: Base-Base interactions energy: -29.702 where: short stacking energy: -26.304 Base-Backbone interact. energy: 1.680 local terms energy: -67.771279 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -0.841 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -316.705288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.705288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.705288 (E_RNA) where: Base-Base interactions energy: -204.357 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.310 local terms energy: -112.037501 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -324.689148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.689148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.689148 (E_RNA) where: Base-Base interactions energy: -214.236 where: short stacking energy: -105.076 Base-Backbone interact. energy: -0.716 local terms energy: -109.737368 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -32.407 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: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -293.069754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.069754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.069754 (E_RNA) where: Base-Base interactions energy: -187.471 where: short stacking energy: -88.686 Base-Backbone interact. energy: -0.046 local terms energy: -105.552741 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -253.945662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.945662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.945662 (E_RNA) where: Base-Base interactions energy: -158.992 where: short stacking energy: -81.709 Base-Backbone interact. energy: -0.363 local terms energy: -94.590865 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -17.413 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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -249.619904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.619904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.619904 (E_RNA) where: Base-Base interactions energy: -146.998 where: short stacking energy: -72.422 Base-Backbone interact. energy: -0.139 local terms energy: -102.483020 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -244.102412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.102412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.102412 (E_RNA) where: Base-Base interactions energy: -158.498 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.122 local terms energy: -85.483159 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -228.556663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.556663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.556663 (E_RNA) where: Base-Base interactions energy: -134.193 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.261 local terms energy: -94.101779 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -108.763563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.763563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.763563 (E_RNA) where: Base-Base interactions energy: -49.159 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.294 local terms energy: -59.310902 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: 1.691 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -110.569825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.569825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.569825 (E_RNA) where: Base-Base interactions energy: -35.431 where: short stacking energy: -35.431 Base-Backbone interact. energy: -0.603 local terms energy: -74.536201 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -4.716 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -105.973351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.973351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.973351 (E_RNA) where: Base-Base interactions energy: -42.102 where: short stacking energy: -35.421 Base-Backbone interact. energy: -0.127 local terms energy: -63.744533 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -4.599 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -312.399627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.399627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.399627 (E_RNA) where: Base-Base interactions energy: -204.700 where: short stacking energy: -106.173 Base-Backbone interact. energy: 0.470 local terms energy: -108.170141 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -31.492 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: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -320.937106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.937106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.937106 (E_RNA) where: Base-Base interactions energy: -213.748 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.116 local terms energy: -107.073438 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -29.555 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -304.663137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.663137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.663137 (E_RNA) where: Base-Base interactions energy: -200.001 where: short stacking energy: -99.730 Base-Backbone interact. energy: -2.060 local terms energy: -102.601972 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -251.112871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.112871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.112871 (E_RNA) where: Base-Base interactions energy: -156.678 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.096 local terms energy: -94.339566 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -23.720 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -246.563117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.563117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.563117 (E_RNA) where: Base-Base interactions energy: -160.833 where: short stacking energy: -69.707 Base-Backbone interact. energy: -1.108 local terms energy: -84.622296 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -237.154460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.154460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.154460 (E_RNA) where: Base-Base interactions energy: -153.321 where: short stacking energy: -73.855 Base-Backbone interact. energy: -0.015 local terms energy: -83.818682 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -19.584 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: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -236.961766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.961766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.961766 (E_RNA) where: Base-Base interactions energy: -152.628 where: short stacking energy: -65.560 Base-Backbone interact. energy: -0.272 local terms energy: -84.061701 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -11.309 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: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -118.297792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.297792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.297792 (E_RNA) where: Base-Base interactions energy: -50.907 where: short stacking energy: -31.383 Base-Backbone interact. energy: 2.474 local terms energy: -69.864543 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -108.266418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.266418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.266418 (E_RNA) where: Base-Base interactions energy: -34.668 where: short stacking energy: -33.970 Base-Backbone interact. energy: -0.324 local terms energy: -73.274791 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -16.352 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: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -101.776970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.776970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.776970 (E_RNA) where: Base-Base interactions energy: -42.401 where: short stacking energy: -32.036 Base-Backbone interact. energy: -0.186 local terms energy: -59.190121 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -10.668 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: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -336.858814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.858814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.858814 (E_RNA) where: Base-Base interactions energy: -228.236 where: short stacking energy: -99.503 Base-Backbone interact. energy: -0.284 local terms energy: -108.338730 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -31.619 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: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -306.702802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.702802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.702802 (E_RNA) where: Base-Base interactions energy: -198.758 where: short stacking energy: -101.319 Base-Backbone interact. energy: -0.347 local terms energy: -107.597802 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -31.774 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -294.802178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.802178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.802178 (E_RNA) where: Base-Base interactions energy: -185.098 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.576 local terms energy: -109.128374 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -30.517 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -258.813147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.813147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.813147 (E_RNA) where: Base-Base interactions energy: -162.543 where: short stacking energy: -78.546 Base-Backbone interact. energy: -0.705 local terms energy: -95.564615 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -246.523344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.523344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.523344 (E_RNA) where: Base-Base interactions energy: -161.786 where: short stacking energy: -80.257 Base-Backbone interact. energy: 1.788 local terms energy: -86.525598 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -16.442 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: 456 Temperature: 1.150000 Total energy: -241.246994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.246994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.246994 (E_RNA) where: Base-Base interactions energy: -145.795 where: short stacking energy: -72.148 Base-Backbone interact. energy: -0.391 local terms energy: -95.061268 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -15.944 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: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -235.709730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.709730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.709730 (E_RNA) where: Base-Base interactions energy: -150.816 where: short stacking energy: -68.311 Base-Backbone interact. energy: -0.199 local terms energy: -84.694769 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -17.705 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: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -116.851818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.851818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.851818 (E_RNA) where: Base-Base interactions energy: -41.155 where: short stacking energy: -39.534 Base-Backbone interact. energy: 3.148 local terms energy: -78.845433 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -4.905 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: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -116.457429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.457429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.457429 (E_RNA) where: Base-Base interactions energy: -40.188 where: short stacking energy: -40.188 Base-Backbone interact. energy: -0.084 local terms energy: -76.185505 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -9.993 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: 456 Temperature: 1.350000 Total energy: -104.279644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.279644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.279644 (E_RNA) where: Base-Base interactions energy: -30.926 where: short stacking energy: -28.736 Base-Backbone interact. energy: -0.190 local terms energy: -73.163243 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -331.892045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.892045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.892045 (E_RNA) where: Base-Base interactions energy: -224.522 where: short stacking energy: -104.899 Base-Backbone interact. energy: -0.776 local terms energy: -106.594198 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -30.439 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: 457 Temperature: 0.950000 Total energy: -305.316552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.316552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.316552 (E_RNA) where: Base-Base interactions energy: -196.241 where: short stacking energy: -95.683 Base-Backbone interact. energy: -1.717 local terms energy: -107.358083 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -304.994053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.994053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.994053 (E_RNA) where: Base-Base interactions energy: -195.782 where: short stacking energy: -91.127 Base-Backbone interact. energy: -0.177 local terms energy: -109.034906 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -261.458864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.458864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.458864 (E_RNA) where: Base-Base interactions energy: -163.649 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.951 local terms energy: -96.859095 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -15.271 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: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -241.664148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.664148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.664148 (E_RNA) where: Base-Base interactions energy: -149.865 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.111 local terms energy: -91.688060 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -241.684215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.684215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.684215 (E_RNA) where: Base-Base interactions energy: -148.271 where: short stacking energy: -75.777 Base-Backbone interact. energy: -0.111 local terms energy: -93.302869 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -17.513 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -233.797418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.797418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.797418 (E_RNA) where: Base-Base interactions energy: -148.914 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.108 local terms energy: -84.774874 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -115.322580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.322580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.322580 (E_RNA) where: Base-Base interactions energy: -50.548 where: short stacking energy: -33.487 Base-Backbone interact. energy: 0.093 local terms energy: -64.867192 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -110.765617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.765617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.765617 (E_RNA) where: Base-Base interactions energy: -56.398 where: short stacking energy: -52.337 Base-Backbone interact. energy: -0.174 local terms energy: -54.194158 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -4.486 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -99.550547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.550547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.550547 (E_RNA) where: Base-Base interactions energy: -41.510 where: short stacking energy: -25.552 Base-Backbone interact. energy: -0.539 local terms energy: -57.501107 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -0.676 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: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -337.112821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.112821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.112821 (E_RNA) where: Base-Base interactions energy: -224.652 where: short stacking energy: -103.530 Base-Backbone interact. energy: -1.086 local terms energy: -111.374268 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -301.130427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.130427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.130427 (E_RNA) where: Base-Base interactions energy: -196.262 where: short stacking energy: -91.000 Base-Backbone interact. energy: -0.229 local terms energy: -104.639001 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -311.982586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.982586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.982586 (E_RNA) where: Base-Base interactions energy: -206.448 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.917 local terms energy: -104.618404 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -266.016980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.016980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.016980 (E_RNA) where: Base-Base interactions energy: -177.233 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.017 local terms energy: -88.767327 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -246.335136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.335136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.335136 (E_RNA) where: Base-Base interactions energy: -149.391 where: short stacking energy: -68.250 Base-Backbone interact. energy: -1.082 local terms energy: -95.862637 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -22.742 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -234.371571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.371571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.371571 (E_RNA) where: Base-Base interactions energy: -149.927 where: short stacking energy: -71.713 Base-Backbone interact. energy: -0.250 local terms energy: -84.194286 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -17.775 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -234.364498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.364498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.364498 (E_RNA) where: Base-Base interactions energy: -156.664 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.253 local terms energy: -77.447569 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -11.477 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -108.874494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.874494 (E_RNA) where: Base-Base interactions energy: -47.896 where: short stacking energy: -36.435 Base-Backbone interact. energy: -0.229 local terms energy: -60.749762 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -5.725 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -112.872539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.872539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.872539 (E_RNA) where: Base-Base interactions energy: -39.094 where: short stacking energy: -39.094 Base-Backbone interact. energy: -0.076 local terms energy: -73.702713 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -6.270 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -109.905916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.905916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.905916 (E_RNA) where: Base-Base interactions energy: -39.614 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.286 local terms energy: -70.006300 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -4.334 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: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -333.829666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.829666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.829666 (E_RNA) where: Base-Base interactions energy: -223.348 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.170 local terms energy: -110.311279 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -33.254 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: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -307.710524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.710524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.710524 (E_RNA) where: Base-Base interactions energy: -197.936 where: short stacking energy: -92.636 Base-Backbone interact. energy: -0.085 local terms energy: -109.689609 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -29.977 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -302.981175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.981175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.981175 (E_RNA) where: Base-Base interactions energy: -197.109 where: short stacking energy: -79.115 Base-Backbone interact. energy: -0.904 local terms energy: -104.967948 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -28.769 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: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -283.637122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.637122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.637122 (E_RNA) where: Base-Base interactions energy: -183.338 where: short stacking energy: -95.880 Base-Backbone interact. energy: -0.170 local terms energy: -100.128844 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -14.671 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: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -249.520535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.520535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.520535 (E_RNA) where: Base-Base interactions energy: -159.659 where: short stacking energy: -72.548 Base-Backbone interact. energy: -0.396 local terms energy: -89.464996 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -17.379 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -239.575274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.575274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.575274 (E_RNA) where: Base-Base interactions energy: -150.744 where: short stacking energy: -75.368 Base-Backbone interact. energy: -0.616 local terms energy: -88.215249 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.424 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: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -214.470311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.470311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.470311 (E_RNA) where: Base-Base interactions energy: -137.003 where: short stacking energy: -50.852 Base-Backbone interact. energy: -0.179 local terms energy: -77.289048 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -9.795 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: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -103.461362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.461362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.461362 (E_RNA) where: Base-Base interactions energy: -33.908 where: short stacking energy: -23.283 Base-Backbone interact. energy: -0.492 local terms energy: -69.061088 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -2.475 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: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -111.853590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.853590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.853590 (E_RNA) where: Base-Base interactions energy: -32.038 where: short stacking energy: -28.433 Base-Backbone interact. energy: -0.271 local terms energy: -79.544420 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -95.039853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.039853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.039853 (E_RNA) where: Base-Base interactions energy: -39.237 where: short stacking energy: -26.761 Base-Backbone interact. energy: -0.383 local terms energy: -55.419636 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: 0.986 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -313.005544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.005544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.005544 (E_RNA) where: Base-Base interactions energy: -210.367 where: short stacking energy: -102.327 Base-Backbone interact. energy: 0.210 local terms energy: -102.848318 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -29.356 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -326.402634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.402634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.402634 (E_RNA) where: Base-Base interactions energy: -203.225 where: short stacking energy: -98.967 Base-Backbone interact. energy: 1.097 local terms energy: -124.274025 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -30.867 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: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -263.997671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.997671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.997671 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -76.444 Base-Backbone interact. energy: -0.469 local terms energy: -75.655150 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -19.487 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -283.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.138066 (E_RNA) where: Base-Base interactions energy: -193.606 where: short stacking energy: -91.868 Base-Backbone interact. energy: -0.356 local terms energy: -89.175589 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -26.905 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -244.428459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.428459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.428459 (E_RNA) where: Base-Base interactions energy: -142.323 where: short stacking energy: -73.726 Base-Backbone interact. energy: -0.878 local terms energy: -101.227665 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -15.496 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: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -238.793421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.793421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.793421 (E_RNA) where: Base-Base interactions energy: -159.748 where: short stacking energy: -67.864 Base-Backbone interact. energy: -0.134 local terms energy: -78.911188 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -13.034 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -230.175801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.175801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.175801 (E_RNA) where: Base-Base interactions energy: -149.912 where: short stacking energy: -71.576 Base-Backbone interact. energy: -0.288 local terms energy: -79.975707 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -109.130077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.130077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.130077 (E_RNA) where: Base-Base interactions energy: -40.499 where: short stacking energy: -36.571 Base-Backbone interact. energy: -0.516 local terms energy: -68.114534 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -4.209 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: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -98.185828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.185828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.185828 (E_RNA) where: Base-Base interactions energy: -43.254 where: short stacking energy: -43.254 Base-Backbone interact. energy: 0.441 local terms energy: -55.372994 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: 4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -103.459088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.459088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.459088 (E_RNA) where: Base-Base interactions energy: -37.251 where: short stacking energy: -34.314 Base-Backbone interact. energy: -0.247 local terms energy: -65.960387 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -3.037 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: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -316.527814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.527814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.527814 (E_RNA) where: Base-Base interactions energy: -204.801 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.082 local terms energy: -111.644050 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -31.422 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: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -339.569471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.569471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.569471 (E_RNA) where: Base-Base interactions energy: -226.353 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.416 local terms energy: -112.800448 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -32.215 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: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -282.801860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.801860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.801860 (E_RNA) where: Base-Base interactions energy: -188.584 where: short stacking energy: -84.971 Base-Backbone interact. energy: -1.161 local terms energy: -93.056861 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -11.271 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -264.232080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.232080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.232080 (E_RNA) where: Base-Base interactions energy: -170.782 where: short stacking energy: -78.662 Base-Backbone interact. energy: -0.036 local terms energy: -93.413968 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -280.203471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.203471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.203471 (E_RNA) where: Base-Base interactions energy: -194.136 where: short stacking energy: -93.047 Base-Backbone interact. energy: -0.345 local terms energy: -85.722666 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -236.912238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.912238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.912238 (E_RNA) where: Base-Base interactions energy: -149.868 where: short stacking energy: -70.844 Base-Backbone interact. energy: 0.723 local terms energy: -87.767592 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -15.162 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -222.896508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.896508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.896508 (E_RNA) where: Base-Base interactions energy: -144.701 where: short stacking energy: -72.357 Base-Backbone interact. energy: -0.377 local terms energy: -77.818917 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -122.656546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.656546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.656546 (E_RNA) where: Base-Base interactions energy: -49.261 where: short stacking energy: -43.702 Base-Backbone interact. energy: 1.480 local terms energy: -74.874822 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -9.103 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: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -103.083435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.083435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.083435 (E_RNA) where: Base-Base interactions energy: -40.495 where: short stacking energy: -35.105 Base-Backbone interact. energy: -0.262 local terms energy: -62.326788 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -107.402343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.402343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.402343 (E_RNA) where: Base-Base interactions energy: -43.990 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.263 local terms energy: -63.149517 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -3.824 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -328.363809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.363809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.363809 (E_RNA) where: Base-Base interactions energy: -213.272 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.250 local terms energy: -114.842169 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -313.569614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.569614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.569614 (E_RNA) where: Base-Base interactions energy: -199.070 where: short stacking energy: -103.721 Base-Backbone interact. energy: -0.007 local terms energy: -114.492330 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -30.784 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -267.369229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.369229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.369229 (E_RNA) where: Base-Base interactions energy: -174.238 where: short stacking energy: -93.866 Base-Backbone interact. energy: -1.138 local terms energy: -91.992749 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -13.017 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: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -263.072124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.072124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.072124 (E_RNA) where: Base-Base interactions energy: -176.863 where: short stacking energy: -84.724 Base-Backbone interact. energy: 0.267 local terms energy: -86.475555 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -274.289742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.289742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.289742 (E_RNA) where: Base-Base interactions energy: -175.182 where: short stacking energy: -93.391 Base-Backbone interact. energy: -0.035 local terms energy: -99.073447 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -14.024 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -234.163191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.163191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.163191 (E_RNA) where: Base-Base interactions energy: -154.739 where: short stacking energy: -67.984 Base-Backbone interact. energy: -0.603 local terms energy: -78.820997 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -9.638 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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -246.442282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.442282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.442282 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -69.482 Base-Backbone interact. energy: 0.656 local terms energy: -88.275639 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -109.743943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.743943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.743943 (E_RNA) where: Base-Base interactions energy: -42.255 where: short stacking energy: -37.984 Base-Backbone interact. energy: -0.171 local terms energy: -67.317997 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -5.503 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: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -118.508270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.508270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.508270 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -44.259 Base-Backbone interact. energy: -0.284 local terms energy: -73.965390 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -100.808044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.808044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.808044 (E_RNA) where: Base-Base interactions energy: -35.365 where: short stacking energy: -32.842 Base-Backbone interact. energy: -0.519 local terms energy: -64.923248 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -12.179 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -335.892177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.892177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.892177 (E_RNA) where: Base-Base interactions energy: -220.977 where: short stacking energy: -101.926 Base-Backbone interact. energy: -0.016 local terms energy: -114.898858 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -29.512 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: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -316.714661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.714661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.714661 (E_RNA) where: Base-Base interactions energy: -208.879 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.222 local terms energy: -107.613123 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -259.236764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.236764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.236764 (E_RNA) where: Base-Base interactions energy: -164.352 where: short stacking energy: -83.139 Base-Backbone interact. energy: -0.080 local terms energy: -94.804692 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -19.890 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -299.702453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.702453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.702453 (E_RNA) where: Base-Base interactions energy: -195.777 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.597 local terms energy: -103.328773 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -30.432 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -270.432481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.432481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.432481 (E_RNA) where: Base-Base interactions energy: -168.531 where: short stacking energy: -76.833 Base-Backbone interact. energy: 0.506 local terms energy: -102.407279 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -24.448 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -252.109208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.109208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.109208 (E_RNA) where: Base-Base interactions energy: -159.934 where: short stacking energy: -71.351 Base-Backbone interact. energy: -0.249 local terms energy: -91.925999 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -12.287 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -228.846543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.846543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.846543 (E_RNA) where: Base-Base interactions energy: -142.154 where: short stacking energy: -51.039 Base-Backbone interact. energy: -1.250 local terms energy: -85.442625 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -117.942828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.942828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.942828 (E_RNA) where: Base-Base interactions energy: -50.355 where: short stacking energy: -45.689 Base-Backbone interact. energy: -0.167 local terms energy: -67.421532 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -105.829779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.829779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.829779 (E_RNA) where: Base-Base interactions energy: -42.457 where: short stacking energy: -33.968 Base-Backbone interact. energy: -1.055 local terms energy: -62.317739 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -92.171061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.171061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.171061 (E_RNA) where: Base-Base interactions energy: -36.590 where: short stacking energy: -29.086 Base-Backbone interact. energy: -0.156 local terms energy: -55.424595 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -10.293 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -332.376933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.376933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.376933 (E_RNA) where: Base-Base interactions energy: -220.668 where: short stacking energy: -104.516 Base-Backbone interact. energy: -0.286 local terms energy: -111.422779 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -32.799 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: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -303.003305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.003305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.003305 (E_RNA) where: Base-Base interactions energy: -194.802 where: short stacking energy: -90.838 Base-Backbone interact. energy: 0.955 local terms energy: -109.155456 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -26.586 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: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -288.939737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.939737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.939737 (E_RNA) where: Base-Base interactions energy: -188.293 where: short stacking energy: -94.616 Base-Backbone interact. energy: -0.002 local terms energy: -100.644620 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -28.180 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -250.201867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.201867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.201867 (E_RNA) where: Base-Base interactions energy: -164.608 where: short stacking energy: -76.836 Base-Backbone interact. energy: -0.111 local terms energy: -85.482795 where: bonds (distance) C4'-P energy: -9.553 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -17.488 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: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -256.113768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.113768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.113768 (E_RNA) where: Base-Base interactions energy: -161.954 where: short stacking energy: -77.850 Base-Backbone interact. energy: 0.737 local terms energy: -94.897261 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -12.802 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -244.081087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.081087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.081087 (E_RNA) where: Base-Base interactions energy: -157.368 where: short stacking energy: -71.966 Base-Backbone interact. energy: -0.533 local terms energy: -86.179663 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -17.138 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: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -243.325175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.325175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.325175 (E_RNA) where: Base-Base interactions energy: -159.029 where: short stacking energy: -74.671 Base-Backbone interact. energy: -0.298 local terms energy: -83.998358 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -11.287 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: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -118.606206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.606206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.606206 (E_RNA) where: Base-Base interactions energy: -40.076 where: short stacking energy: -38.667 Base-Backbone interact. energy: 0.478 local terms energy: -79.007836 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -109.952846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.952846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.952846 (E_RNA) where: Base-Base interactions energy: -46.530 where: short stacking energy: -48.119 Base-Backbone interact. energy: 0.551 local terms energy: -63.974396 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -1.245 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: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -92.799529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.799529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.799529 (E_RNA) where: Base-Base interactions energy: -36.770 where: short stacking energy: -36.770 Base-Backbone interact. energy: 0.477 local terms energy: -56.506784 where: bonds (distance) C4'-P energy: -6.698 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -328.126906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.126906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.126906 (E_RNA) where: Base-Base interactions energy: -218.644 where: short stacking energy: -98.367 Base-Backbone interact. energy: -0.346 local terms energy: -109.137475 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -29.431 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: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -297.987501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.987501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.987501 (E_RNA) where: Base-Base interactions energy: -194.559 where: short stacking energy: -99.723 Base-Backbone interact. energy: -0.086 local terms energy: -103.342845 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -30.090 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: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -302.996112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.996112 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.176 local terms energy: -106.100324 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -24.748 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: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -252.722369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.722369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.722369 (E_RNA) where: Base-Base interactions energy: -160.144 where: short stacking energy: -79.772 Base-Backbone interact. energy: 1.024 local terms energy: -93.602037 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -18.966 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -241.540456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.540456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.540456 (E_RNA) where: Base-Base interactions energy: -149.344 where: short stacking energy: -75.807 Base-Backbone interact. energy: -0.080 local terms energy: -92.116504 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -15.175 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: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -232.197782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.197782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.197782 (E_RNA) where: Base-Base interactions energy: -152.326 where: short stacking energy: -73.531 Base-Backbone interact. energy: -0.852 local terms energy: -79.020062 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -13.289 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: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -235.977791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.977791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.977791 (E_RNA) where: Base-Base interactions energy: -155.025 where: short stacking energy: -65.248 Base-Backbone interact. energy: -0.024 local terms energy: -80.928849 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -9.984 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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -117.607440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.607440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.607440 (E_RNA) where: Base-Base interactions energy: -55.247 where: short stacking energy: -37.297 Base-Backbone interact. energy: -0.164 local terms energy: -62.196808 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -8.212 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: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -109.248924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.248924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.248924 (E_RNA) where: Base-Base interactions energy: -38.863 where: short stacking energy: -33.987 Base-Backbone interact. energy: -0.608 local terms energy: -69.778116 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -97.739236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.739236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.739236 (E_RNA) where: Base-Base interactions energy: -37.497 where: short stacking energy: -21.608 Base-Backbone interact. energy: -0.214 local terms energy: -60.028088 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: 4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -331.812728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.812728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.812728 (E_RNA) where: Base-Base interactions energy: -220.536 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.148 local terms energy: -111.128878 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -31.735 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: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -309.956046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.956046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.956046 (E_RNA) where: Base-Base interactions energy: -201.671 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.265 local terms energy: -108.019269 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -29.635 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: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -272.591402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.591402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.591402 (E_RNA) where: Base-Base interactions energy: -167.325 where: short stacking energy: -89.544 Base-Backbone interact. energy: -0.240 local terms energy: -105.027032 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -27.171 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: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -295.522087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.522087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.522087 (E_RNA) where: Base-Base interactions energy: -189.278 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.006 local terms energy: -106.238112 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -26.967 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -243.669031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.669031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.669031 (E_RNA) where: Base-Base interactions energy: -149.157 where: short stacking energy: -66.243 Base-Backbone interact. energy: -0.310 local terms energy: -94.202146 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -14.077 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: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -255.428220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.428220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.428220 (E_RNA) where: Base-Base interactions energy: -160.692 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.674 local terms energy: -94.062982 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -26.478 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -239.168789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.168789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.168789 (E_RNA) where: Base-Base interactions energy: -155.750 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.586 local terms energy: -82.833206 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -12.888 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: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -127.354960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.354960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.354960 (E_RNA) where: Base-Base interactions energy: -52.943 where: short stacking energy: -46.432 Base-Backbone interact. energy: 0.684 local terms energy: -75.095872 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -3.857 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: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -121.505709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.505709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.505709 (E_RNA) where: Base-Base interactions energy: -42.295 where: short stacking energy: -40.551 Base-Backbone interact. energy: -0.220 local terms energy: -78.991014 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -13.423 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -105.128507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.128507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.128507 (E_RNA) where: Base-Base interactions energy: -44.700 where: short stacking energy: -40.614 Base-Backbone interact. energy: -0.124 local terms energy: -60.304371 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -3.300 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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -331.744784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.744784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.744784 (E_RNA) where: Base-Base interactions energy: -212.365 where: short stacking energy: -107.876 Base-Backbone interact. energy: -0.067 local terms energy: -119.312279 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -29.873 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: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -314.835738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.835738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.835738 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -101.549 Base-Backbone interact. energy: -0.076 local terms energy: -110.093650 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -30.381 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: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -268.414876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.414876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.414876 (E_RNA) where: Base-Base interactions energy: -174.130 where: short stacking energy: -90.000 Base-Backbone interact. energy: 0.720 local terms energy: -95.004933 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -22.658 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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -240.957722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.957722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.957722 (E_RNA) where: Base-Base interactions energy: -160.938 where: short stacking energy: -78.100 Base-Backbone interact. energy: -0.109 local terms energy: -79.910781 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -16.942 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: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -275.089292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.089292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.089292 (E_RNA) where: Base-Base interactions energy: -189.601 where: short stacking energy: -86.616 Base-Backbone interact. energy: -0.256 local terms energy: -85.232166 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -246.079712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.079712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.079712 (E_RNA) where: Base-Base interactions energy: -154.128 where: short stacking energy: -78.196 Base-Backbone interact. energy: -0.081 local terms energy: -91.870926 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -233.112155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.112155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.112155 (E_RNA) where: Base-Base interactions energy: -153.005 where: short stacking energy: -64.955 Base-Backbone interact. energy: -0.478 local terms energy: -79.629805 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -14.705 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -118.705183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.705183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.705183 (E_RNA) where: Base-Base interactions energy: -42.648 where: short stacking energy: -42.648 Base-Backbone interact. energy: -0.121 local terms energy: -75.936181 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -116.717638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.717638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.717638 (E_RNA) where: Base-Base interactions energy: -45.225 where: short stacking energy: -42.457 Base-Backbone interact. energy: -0.171 local terms energy: -71.321947 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -15.749 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -113.022949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.022949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.022949 (E_RNA) where: Base-Base interactions energy: -45.461 where: short stacking energy: -28.240 Base-Backbone interact. energy: -0.446 local terms energy: -67.116230 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -12.042 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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -310.008563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.008563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.008563 (E_RNA) where: Base-Base interactions energy: -202.438 where: short stacking energy: -95.294 Base-Backbone interact. energy: -0.061 local terms energy: -107.509168 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -30.266 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: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -324.187144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.187144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.187144 (E_RNA) where: Base-Base interactions energy: -213.202 where: short stacking energy: -96.969 Base-Backbone interact. energy: 0.069 local terms energy: -111.054537 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -31.337 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: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -263.617623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.617623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.617623 (E_RNA) where: Base-Base interactions energy: -167.365 where: short stacking energy: -85.441 Base-Backbone interact. energy: -0.125 local terms energy: -96.127147 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -252.000046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.000046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.000046 (E_RNA) where: Base-Base interactions energy: -164.231 where: short stacking energy: -86.076 Base-Backbone interact. energy: -0.815 local terms energy: -86.953779 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -258.171642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.171642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.171642 (E_RNA) where: Base-Base interactions energy: -164.483 where: short stacking energy: -83.492 Base-Backbone interact. energy: 1.149 local terms energy: -94.838333 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -19.524 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -243.502728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.502728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.502728 (E_RNA) where: Base-Base interactions energy: -150.883 where: short stacking energy: -80.494 Base-Backbone interact. energy: -0.029 local terms energy: -92.590888 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.247 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: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -235.705842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.705842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.705842 (E_RNA) where: Base-Base interactions energy: -152.424 where: short stacking energy: -68.795 Base-Backbone interact. energy: 0.974 local terms energy: -84.256527 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -8.865 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -136.280614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.280614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.280614 (E_RNA) where: Base-Base interactions energy: -73.528 where: short stacking energy: -48.019 Base-Backbone interact. energy: 0.472 local terms energy: -63.223839 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -109.846145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.846145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.846145 (E_RNA) where: Base-Base interactions energy: -51.493 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.540 local terms energy: -57.813029 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -10.970 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -99.265064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.265064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.265064 (E_RNA) where: Base-Base interactions energy: -31.230 where: short stacking energy: -24.119 Base-Backbone interact. energy: -0.844 local terms energy: -67.191581 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: 0.335 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -308.369213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.369213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.369213 (E_RNA) where: Base-Base interactions energy: -206.109 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.591 local terms energy: -101.669155 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -331.137722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.137722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.137722 (E_RNA) where: Base-Base interactions energy: -216.659 where: short stacking energy: -97.119 Base-Backbone interact. energy: -0.165 local terms energy: -114.313251 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -30.828 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: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -264.997908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.997908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.997908 (E_RNA) where: Base-Base interactions energy: -168.221 where: short stacking energy: -76.205 Base-Backbone interact. energy: -0.476 local terms energy: -96.301632 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -269.367175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.367175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.367175 (E_RNA) where: Base-Base interactions energy: -182.545 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.300 local terms energy: -86.523030 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -17.499 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: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -248.356252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.356252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.356252 (E_RNA) where: Base-Base interactions energy: -148.185 where: short stacking energy: -77.273 Base-Backbone interact. energy: -1.280 local terms energy: -98.891407 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -20.911 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: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -237.688551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.688551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.688551 (E_RNA) where: Base-Base interactions energy: -154.900 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.355 local terms energy: -82.433347 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -19.555 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: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -236.754747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.754747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.754747 (E_RNA) where: Base-Base interactions energy: -151.654 where: short stacking energy: -60.320 Base-Backbone interact. energy: -0.504 local terms energy: -84.596280 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -136.977594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.977594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.977594 (E_RNA) where: Base-Base interactions energy: -70.538 where: short stacking energy: -33.724 Base-Backbone interact. energy: -0.560 local terms energy: -65.878712 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -7.146 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -121.472132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.472132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.472132 (E_RNA) where: Base-Base interactions energy: -54.693 where: short stacking energy: -37.763 Base-Backbone interact. energy: 1.109 local terms energy: -67.887461 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -3.407 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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -96.237438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.237438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.237438 (E_RNA) where: Base-Base interactions energy: -29.509 where: short stacking energy: -29.509 Base-Backbone interact. energy: -0.287 local terms energy: -66.441272 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -15.469 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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -331.439618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.439618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.439618 (E_RNA) where: Base-Base interactions energy: -221.464 where: short stacking energy: -100.564 Base-Backbone interact. energy: -0.792 local terms energy: -109.183467 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -31.759 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: 470 Temperature: 0.950000 Total energy: -304.299887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.299887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.299887 (E_RNA) where: Base-Base interactions energy: -206.674 where: short stacking energy: -98.837 Base-Backbone interact. energy: -0.608 local terms energy: -97.018148 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -29.972 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: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -270.263278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.263278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.263278 (E_RNA) where: Base-Base interactions energy: -176.131 where: short stacking energy: -92.731 Base-Backbone interact. energy: -0.043 local terms energy: -94.088870 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -273.584654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.584654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.584654 (E_RNA) where: Base-Base interactions energy: -178.420 where: short stacking energy: -83.893 Base-Backbone interact. energy: -0.016 local terms energy: -95.148285 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -273.436143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.436143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.436143 (E_RNA) where: Base-Base interactions energy: -167.795 where: short stacking energy: -87.978 Base-Backbone interact. energy: -0.357 local terms energy: -105.284109 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.442 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: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -239.436275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.436275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.436275 (E_RNA) where: Base-Base interactions energy: -145.791 where: short stacking energy: -78.069 Base-Backbone interact. energy: -0.344 local terms energy: -93.300710 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -15.807 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: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -236.207127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.207127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.207127 (E_RNA) where: Base-Base interactions energy: -148.238 where: short stacking energy: -66.151 Base-Backbone interact. energy: 0.528 local terms energy: -88.496523 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -122.458077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.458077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.458077 (E_RNA) where: Base-Base interactions energy: -56.189 where: short stacking energy: -42.027 Base-Backbone interact. energy: -0.423 local terms energy: -65.846381 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -8.060 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -132.049514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.049514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.049514 (E_RNA) where: Base-Base interactions energy: -63.794 where: short stacking energy: -59.449 Base-Backbone interact. energy: 0.429 local terms energy: -68.685320 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -7.288 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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -106.619771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.619771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.619771 (E_RNA) where: Base-Base interactions energy: -44.682 where: short stacking energy: -28.481 Base-Backbone interact. energy: -0.069 local terms energy: -61.869102 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -336.226804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.226804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.226804 (E_RNA) where: Base-Base interactions energy: -227.840 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.276 local terms energy: -108.111522 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -304.894162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.894162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.894162 (E_RNA) where: Base-Base interactions energy: -201.355 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.038 local terms energy: -103.501116 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -282.838199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.838199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.838199 (E_RNA) where: Base-Base interactions energy: -189.532 where: short stacking energy: -90.621 Base-Backbone interact. energy: -1.324 local terms energy: -91.981498 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -24.544 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: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -260.465566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.465566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.465566 (E_RNA) where: Base-Base interactions energy: -170.121 where: short stacking energy: -87.623 Base-Backbone interact. energy: 0.096 local terms energy: -90.441068 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -23.939 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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -277.608318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.608318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.608318 (E_RNA) where: Base-Base interactions energy: -191.673 where: short stacking energy: -92.661 Base-Backbone interact. energy: -0.102 local terms energy: -85.833887 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -12.053 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -253.831449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.831449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.831449 (E_RNA) where: Base-Base interactions energy: -165.178 where: short stacking energy: -79.191 Base-Backbone interact. energy: -0.786 local terms energy: -87.867587 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -14.900 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -228.456900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.456900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.456900 (E_RNA) where: Base-Base interactions energy: -146.630 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.951 local terms energy: -80.876451 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -14.811 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -120.388883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.388883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.388883 (E_RNA) where: Base-Base interactions energy: -48.588 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.016 local terms energy: -71.784711 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -97.232322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.232322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.232322 (E_RNA) where: Base-Base interactions energy: -37.250 where: short stacking energy: -26.592 Base-Backbone interact. energy: 0.520 local terms energy: -60.503067 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: 3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -110.408538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.408538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.408538 (E_RNA) where: Base-Base interactions energy: -50.040 where: short stacking energy: -36.380 Base-Backbone interact. energy: -0.147 local terms energy: -60.221953 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -1.865 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -335.579455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.579455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.579455 (E_RNA) where: Base-Base interactions energy: -217.428 where: short stacking energy: -92.482 Base-Backbone interact. energy: -0.509 local terms energy: -117.641828 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -29.768 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: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -307.939621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.939621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.939621 (E_RNA) where: Base-Base interactions energy: -204.880 where: short stacking energy: -93.168 Base-Backbone interact. energy: -0.049 local terms energy: -103.010359 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -31.773 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: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -270.224245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.224245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.224245 (E_RNA) where: Base-Base interactions energy: -170.787 where: short stacking energy: -92.215 Base-Backbone interact. energy: -0.862 local terms energy: -98.575162 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -27.080 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: 472 Temperature: 1.050000 Total energy: -271.838937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.838937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.838937 (E_RNA) where: Base-Base interactions energy: -178.789 where: short stacking energy: -68.047 Base-Backbone interact. energy: -0.151 local terms energy: -92.898851 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -16.292 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: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -282.956860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.956860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.956860 (E_RNA) where: Base-Base interactions energy: -178.794 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.301 local terms energy: -103.861601 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -26.524 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: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -243.654920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.654920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.654920 (E_RNA) where: Base-Base interactions energy: -152.828 where: short stacking energy: -71.187 Base-Backbone interact. energy: -0.028 local terms energy: -90.798613 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -21.089 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -233.614481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.614481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.614481 (E_RNA) where: Base-Base interactions energy: -142.104 where: short stacking energy: -65.913 Base-Backbone interact. energy: -0.491 local terms energy: -91.019333 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -120.504125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.504125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.504125 (E_RNA) where: Base-Base interactions energy: -39.007 where: short stacking energy: -36.836 Base-Backbone interact. energy: -0.529 local terms energy: -80.967382 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -103.196531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.196531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.196531 (E_RNA) where: Base-Base interactions energy: -41.196 where: short stacking energy: -36.314 Base-Backbone interact. energy: -0.556 local terms energy: -61.444384 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -3.922 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -103.251209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.251209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.251209 (E_RNA) where: Base-Base interactions energy: -42.444 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.494 local terms energy: -60.313202 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: 1.075 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: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -325.891737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.891737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.891737 (E_RNA) where: Base-Base interactions energy: -214.439 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.193 local terms energy: -111.259477 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -30.985 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -309.746230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.746230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.746230 (E_RNA) where: Base-Base interactions energy: -200.709 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.688 local terms energy: -108.348978 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -31.023 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -277.815657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.815657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.815657 (E_RNA) where: Base-Base interactions energy: -172.921 where: short stacking energy: -87.635 Base-Backbone interact. energy: -0.395 local terms energy: -104.499925 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -273.426667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.426667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.426667 (E_RNA) where: Base-Base interactions energy: -181.799 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.184 local terms energy: -91.442817 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -15.337 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -275.760271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.760271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.760271 (E_RNA) where: Base-Base interactions energy: -177.289 where: short stacking energy: -86.810 Base-Backbone interact. energy: -1.532 local terms energy: -96.939259 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -24.946 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -247.119068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.119068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.119068 (E_RNA) where: Base-Base interactions energy: -153.073 where: short stacking energy: -65.223 Base-Backbone interact. energy: -0.150 local terms energy: -93.896461 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -234.079570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.079570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.079570 (E_RNA) where: Base-Base interactions energy: -141.509 where: short stacking energy: -65.619 Base-Backbone interact. energy: 0.442 local terms energy: -93.013051 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -13.478 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: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -123.297687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.297687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.297687 (E_RNA) where: Base-Base interactions energy: -53.289 where: short stacking energy: -43.853 Base-Backbone interact. energy: 0.413 local terms energy: -70.421553 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -3.575 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: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -113.062226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.062226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.062226 (E_RNA) where: Base-Base interactions energy: -40.021 where: short stacking energy: -39.065 Base-Backbone interact. energy: 0.065 local terms energy: -73.106629 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -7.161 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: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -108.498463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.498463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.498463 (E_RNA) where: Base-Base interactions energy: -52.741 where: short stacking energy: -43.884 Base-Backbone interact. energy: -0.253 local terms energy: -55.503527 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -3.785 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: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -346.004228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.004228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.004228 (E_RNA) where: Base-Base interactions energy: -227.639 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.015 local terms energy: -118.350717 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -33.930 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: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -311.774979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774979 (E_RNA) where: Base-Base interactions energy: -206.991 where: short stacking energy: -98.910 Base-Backbone interact. energy: -0.756 local terms energy: -104.028139 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -28.423 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: 474 Temperature: 1.000000 Total energy: -306.115764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.115764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.115764 (E_RNA) where: Base-Base interactions energy: -214.674 where: short stacking energy: -86.838 Base-Backbone interact. energy: -2.074 local terms energy: -89.367125 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -22.697 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -264.538887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.538887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.538887 (E_RNA) where: Base-Base interactions energy: -163.871 where: short stacking energy: -83.920 Base-Backbone interact. energy: -0.258 local terms energy: -100.409718 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -24.129 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: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -261.073216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.073216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.073216 (E_RNA) where: Base-Base interactions energy: -173.668 where: short stacking energy: -84.856 Base-Backbone interact. energy: -0.588 local terms energy: -86.817881 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -254.558557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.558557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.558557 (E_RNA) where: Base-Base interactions energy: -177.347 where: short stacking energy: -83.840 Base-Backbone interact. energy: -0.042 local terms energy: -77.169629 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -19.929 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: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -242.640316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.640316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.640316 (E_RNA) where: Base-Base interactions energy: -154.074 where: short stacking energy: -74.071 Base-Backbone interact. energy: -1.274 local terms energy: -87.291925 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -123.616201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.616201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.616201 (E_RNA) where: Base-Base interactions energy: -56.389 where: short stacking energy: -45.375 Base-Backbone interact. energy: -0.481 local terms energy: -66.746675 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -7.087 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: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -114.352164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.352164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.352164 (E_RNA) where: Base-Base interactions energy: -56.719 where: short stacking energy: -37.841 Base-Backbone interact. energy: -0.903 local terms energy: -56.730117 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -1.092 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -99.488704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.488704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.488704 (E_RNA) where: Base-Base interactions energy: -42.832 where: short stacking energy: -28.319 Base-Backbone interact. energy: 2.173 local terms energy: -58.829381 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: 2.067 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: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -332.885930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.885930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.885930 (E_RNA) where: Base-Base interactions energy: -221.306 where: short stacking energy: -97.748 Base-Backbone interact. energy: -0.294 local terms energy: -111.285898 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -303.261375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.261375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.261375 (E_RNA) where: Base-Base interactions energy: -209.779 where: short stacking energy: -86.749 Base-Backbone interact. energy: -1.107 local terms energy: -92.375029 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -20.683 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -302.315615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.315615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.315615 (E_RNA) where: Base-Base interactions energy: -193.777 where: short stacking energy: -91.368 Base-Backbone interact. energy: 0.056 local terms energy: -108.594746 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -24.781 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -265.518775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.518775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.518775 (E_RNA) where: Base-Base interactions energy: -171.107 where: short stacking energy: -78.211 Base-Backbone interact. energy: -0.547 local terms energy: -93.864268 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -14.473 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: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -249.470058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.470058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.470058 (E_RNA) where: Base-Base interactions energy: -162.529 where: short stacking energy: -78.234 Base-Backbone interact. energy: -0.059 local terms energy: -86.881266 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -18.727 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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -255.575652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.575652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.575652 (E_RNA) where: Base-Base interactions energy: -163.996 where: short stacking energy: -83.739 Base-Backbone interact. energy: -0.962 local terms energy: -90.617400 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -24.500 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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -234.406234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.406234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.406234 (E_RNA) where: Base-Base interactions energy: -147.601 where: short stacking energy: -76.455 Base-Backbone interact. energy: 0.145 local terms energy: -86.950488 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -20.376 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -128.172672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.172672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.172672 (E_RNA) where: Base-Base interactions energy: -52.759 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.049 local terms energy: -75.365348 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -12.989 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -106.436143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.436143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.436143 (E_RNA) where: Base-Base interactions energy: -39.089 where: short stacking energy: -39.089 Base-Backbone interact. energy: -0.127 local terms energy: -67.220388 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -11.749 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: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -103.872768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.872768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.872768 (E_RNA) where: Base-Base interactions energy: -45.262 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.757 local terms energy: -57.854615 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: 1.696 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -337.985106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.985106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.985106 (E_RNA) where: Base-Base interactions energy: -223.992 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.222 local terms energy: -113.771610 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -27.899 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: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -315.324872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.324872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.324872 (E_RNA) where: Base-Base interactions energy: -210.553 where: short stacking energy: -84.550 Base-Backbone interact. energy: -0.988 local terms energy: -103.783061 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -17.220 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: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -295.978764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.978764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.978764 (E_RNA) where: Base-Base interactions energy: -196.293 where: short stacking energy: -90.224 Base-Backbone interact. energy: -0.138 local terms energy: -99.548587 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -24.485 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: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -262.831353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.831353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.831353 (E_RNA) where: Base-Base interactions energy: -163.914 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.016 local terms energy: -98.902087 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -253.619142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.619142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.619142 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -84.210 Base-Backbone interact. energy: -0.377 local terms energy: -92.787554 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -241.253953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.253953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.253953 (E_RNA) where: Base-Base interactions energy: -163.878 where: short stacking energy: -74.594 Base-Backbone interact. energy: -0.746 local terms energy: -76.629939 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -130.733765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.733765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.733765 (E_RNA) where: Base-Base interactions energy: -57.702 where: short stacking energy: -48.131 Base-Backbone interact. energy: -0.139 local terms energy: -72.892746 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -214.917125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.917125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.917125 (E_RNA) where: Base-Base interactions energy: -137.431 where: short stacking energy: -62.410 Base-Backbone interact. energy: -0.250 local terms energy: -77.235731 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -14.057 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -109.960517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.960517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.960517 (E_RNA) where: Base-Base interactions energy: -37.230 where: short stacking energy: -29.766 Base-Backbone interact. energy: 0.335 local terms energy: -73.065760 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -0.670 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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -105.218867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.218867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.218867 (E_RNA) where: Base-Base interactions energy: -42.724 where: short stacking energy: -26.363 Base-Backbone interact. energy: 0.630 local terms energy: -63.125180 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -337.587374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.587374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.587374 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -102.928 Base-Backbone interact. energy: -0.247 local terms energy: -108.639444 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -306.399810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.399810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.399810 (E_RNA) where: Base-Base interactions energy: -205.215 where: short stacking energy: -86.016 Base-Backbone interact. energy: -0.224 local terms energy: -100.960397 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -20.857 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: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -286.333457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.333457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.333457 (E_RNA) where: Base-Base interactions energy: -185.688 where: short stacking energy: -92.963 Base-Backbone interact. energy: -0.940 local terms energy: -99.704945 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -283.627395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.627395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.627395 (E_RNA) where: Base-Base interactions energy: -190.623 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.244 local terms energy: -92.759974 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -8.635 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: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -250.162284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.162284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.162284 (E_RNA) where: Base-Base interactions energy: -156.014 where: short stacking energy: -79.999 Base-Backbone interact. energy: -0.073 local terms energy: -94.075474 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -23.715 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: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -245.685861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.685861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.685861 (E_RNA) where: Base-Base interactions energy: -170.517 where: short stacking energy: -80.433 Base-Backbone interact. energy: -0.061 local terms energy: -75.107444 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -16.034 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: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -117.393829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.393829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.393829 (E_RNA) where: Base-Base interactions energy: -46.540 where: short stacking energy: -38.797 Base-Backbone interact. energy: -0.126 local terms energy: -70.727838 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -12.093 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -226.059180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.059180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.059180 (E_RNA) where: Base-Base interactions energy: -143.293 where: short stacking energy: -66.709 Base-Backbone interact. energy: 0.639 local terms energy: -83.405681 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -11.470 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: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -120.065268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.065268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.065268 (E_RNA) where: Base-Base interactions energy: -51.939 where: short stacking energy: -35.238 Base-Backbone interact. energy: -0.788 local terms energy: -67.338973 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -105.761179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.761179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.761179 (E_RNA) where: Base-Base interactions energy: -36.050 where: short stacking energy: -34.261 Base-Backbone interact. energy: -0.046 local terms energy: -69.665324 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -0.551 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -338.021163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.021163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.021163 (E_RNA) where: Base-Base interactions energy: -233.373 where: short stacking energy: -97.889 Base-Backbone interact. energy: 0.997 local terms energy: -105.645497 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -29.467 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: 478 Temperature: 0.950000 Total energy: -312.696072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.696072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.696072 (E_RNA) where: Base-Base interactions energy: -208.479 where: short stacking energy: -87.899 Base-Backbone interact. energy: -1.674 local terms energy: -102.542281 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -23.371 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: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -290.605966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.605966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.605966 (E_RNA) where: Base-Base interactions energy: -193.513 where: short stacking energy: -85.330 Base-Backbone interact. energy: -0.132 local terms energy: -96.961146 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -291.522688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.522688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.522688 (E_RNA) where: Base-Base interactions energy: -197.425 where: short stacking energy: -91.155 Base-Backbone interact. energy: 0.885 local terms energy: -94.982286 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -264.857705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.857705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.857705 (E_RNA) where: Base-Base interactions energy: -166.554 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.687 local terms energy: -97.616419 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -244.259330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.259330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.259330 (E_RNA) where: Base-Base interactions energy: -158.611 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.022 local terms energy: -85.626451 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -15.563 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: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -248.604702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.604702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.604702 (E_RNA) where: Base-Base interactions energy: -154.103 where: short stacking energy: -81.006 Base-Backbone interact. energy: -0.719 local terms energy: -93.782487 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -22.408 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: 478 Temperature: 1.250000 Total energy: -132.080905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.080905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.080905 (E_RNA) where: Base-Base interactions energy: -71.852 where: short stacking energy: -38.581 Base-Backbone interact. energy: -2.154 local terms energy: -58.074987 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -5.668 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -2.656 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: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -101.857836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.857836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.857836 (E_RNA) where: Base-Base interactions energy: -35.610 where: short stacking energy: -35.810 Base-Backbone interact. energy: -0.463 local terms energy: -65.784201 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -2.321 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -119.444551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.444551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.444551 (E_RNA) where: Base-Base interactions energy: -52.541 where: short stacking energy: -37.613 Base-Backbone interact. energy: -0.304 local terms energy: -66.599326 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -4.951 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: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -338.698425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.698425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.698425 (E_RNA) where: Base-Base interactions energy: -227.445 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.819 local terms energy: -110.434381 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -34.571 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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -307.231978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.231978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.231978 (E_RNA) where: Base-Base interactions energy: -201.180 where: short stacking energy: -95.641 Base-Backbone interact. energy: -0.677 local terms energy: -105.375381 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -28.890 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: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -304.031976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.031976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.031976 (E_RNA) where: Base-Base interactions energy: -204.981 where: short stacking energy: -86.754 Base-Backbone interact. energy: -0.093 local terms energy: -98.957314 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -299.681475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.681475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.681475 (E_RNA) where: Base-Base interactions energy: -193.337 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.140 local terms energy: -106.204141 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -27.094 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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -250.621090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.621090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.621090 (E_RNA) where: Base-Base interactions energy: -161.474 where: short stacking energy: -84.642 Base-Backbone interact. energy: -0.104 local terms energy: -89.043525 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -20.989 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -248.537593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.537593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.537593 (E_RNA) where: Base-Base interactions energy: -155.421 where: short stacking energy: -75.700 Base-Backbone interact. energy: -1.159 local terms energy: -91.957481 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -223.436653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.436653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.436653 (E_RNA) where: Base-Base interactions energy: -138.180 where: short stacking energy: -64.152 Base-Backbone interact. energy: -0.134 local terms energy: -85.123132 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -20.025 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: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -112.890206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.890206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.890206 (E_RNA) where: Base-Base interactions energy: -53.377 where: short stacking energy: -26.115 Base-Backbone interact. energy: -0.411 local terms energy: -59.101961 where: bonds (distance) C4'-P energy: -10.209 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -0.091 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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -113.882612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.882612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.882612 (E_RNA) where: Base-Base interactions energy: -50.578 where: short stacking energy: -36.383 Base-Backbone interact. energy: -0.242 local terms energy: -63.062912 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -8.020 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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -105.291971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.291971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.291971 (E_RNA) where: Base-Base interactions energy: -47.420 where: short stacking energy: -25.812 Base-Backbone interact. energy: 0.912 local terms energy: -58.783918 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -2.757 tors. eta vs tors. theta energy: 4.350 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -317.972141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.972141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.972141 (E_RNA) where: Base-Base interactions energy: -207.561 where: short stacking energy: -89.511 Base-Backbone interact. energy: -0.120 local terms energy: -110.291187 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -23.638 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -332.651190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.651190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.651190 (E_RNA) where: Base-Base interactions energy: -227.017 where: short stacking energy: -100.794 Base-Backbone interact. energy: -0.056 local terms energy: -105.578042 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -289.744811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.744811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.744811 (E_RNA) where: Base-Base interactions energy: -188.868 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.642 local terms energy: -100.234571 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -27.335 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: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -293.452663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.452663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.452663 (E_RNA) where: Base-Base interactions energy: -198.221 where: short stacking energy: -85.985 Base-Backbone interact. energy: -1.055 local terms energy: -94.176039 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -235.219676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.219676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.219676 (E_RNA) where: Base-Base interactions energy: -145.199 where: short stacking energy: -64.133 Base-Backbone interact. energy: 0.085 local terms energy: -90.106170 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -16.315 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -243.427793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.427793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.427793 (E_RNA) where: Base-Base interactions energy: -156.928 where: short stacking energy: -75.268 Base-Backbone interact. energy: -1.190 local terms energy: -85.309408 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -234.591614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.591614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.591614 (E_RNA) where: Base-Base interactions energy: -143.964 where: short stacking energy: -63.979 Base-Backbone interact. energy: -0.133 local terms energy: -90.495542 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -109.461618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.461618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.461618 (E_RNA) where: Base-Base interactions energy: -50.289 where: short stacking energy: -27.076 Base-Backbone interact. energy: -0.872 local terms energy: -58.301464 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -104.973189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.973189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.973189 (E_RNA) where: Base-Base interactions energy: -36.856 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.164 local terms energy: -67.952574 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -7.117 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -110.064471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.064471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.064471 (E_RNA) where: Base-Base interactions energy: -37.225 where: short stacking energy: -34.054 Base-Backbone interact. energy: -0.529 local terms energy: -72.310507 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -324.492538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.492538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.492538 (E_RNA) where: Base-Base interactions energy: -209.241 where: short stacking energy: -94.063 Base-Backbone interact. energy: -1.086 local terms energy: -114.165507 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -301.452217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.452217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.452217 (E_RNA) where: Base-Base interactions energy: -194.389 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.002 local terms energy: -107.061152 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -30.548 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: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -323.554446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.554446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.554446 (E_RNA) where: Base-Base interactions energy: -218.595 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.629 local terms energy: -104.330382 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -30.186 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: -283.809405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.809405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.809405 (E_RNA) where: Base-Base interactions energy: -194.482 where: short stacking energy: -89.184 Base-Backbone interact. energy: -1.020 local terms energy: -88.307150 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -235.273221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.273221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.273221 (E_RNA) where: Base-Base interactions energy: -148.648 where: short stacking energy: -63.930 Base-Backbone interact. energy: 1.320 local terms energy: -87.945107 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -259.874442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.874442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.874442 (E_RNA) where: Base-Base interactions energy: -163.323 where: short stacking energy: -76.954 Base-Backbone interact. energy: -1.005 local terms energy: -95.546372 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -25.818 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: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -236.939185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.939185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.939185 (E_RNA) where: Base-Base interactions energy: -149.390 where: short stacking energy: -74.626 Base-Backbone interact. energy: -0.475 local terms energy: -87.074113 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -18.027 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: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -135.755813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.755813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.755813 (E_RNA) where: Base-Base interactions energy: -69.625 where: short stacking energy: -39.350 Base-Backbone interact. energy: -0.505 local terms energy: -65.625473 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -6.737 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: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -106.137283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.137283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.137283 (E_RNA) where: Base-Base interactions energy: -42.755 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.081 local terms energy: -63.300568 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -113.335692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.335692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.335692 (E_RNA) where: Base-Base interactions energy: -46.045 where: short stacking energy: -40.411 Base-Backbone interact. energy: -0.236 local terms energy: -67.055274 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -0.925 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: 482 Temperature: 0.900000 Total energy: -318.874280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.874280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.874280 (E_RNA) where: Base-Base interactions energy: -208.389 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.538 local terms energy: -109.947929 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -32.564 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: 482 Temperature: 0.950000 Total energy: -310.569651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.569651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.569651 (E_RNA) where: Base-Base interactions energy: -203.553 where: short stacking energy: -94.504 Base-Backbone interact. energy: -0.016 local terms energy: -107.000526 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -324.056828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.056828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.056828 (E_RNA) where: Base-Base interactions energy: -224.302 where: short stacking energy: -93.737 Base-Backbone interact. energy: 0.000 local terms energy: -99.755138 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -274.849717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.849717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.849717 (E_RNA) where: Base-Base interactions energy: -176.471 where: short stacking energy: -87.929 Base-Backbone interact. energy: -0.167 local terms energy: -98.211972 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -22.604 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: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -250.400588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.400588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.400588 (E_RNA) where: Base-Base interactions energy: -155.663 where: short stacking energy: -70.367 Base-Backbone interact. energy: 1.553 local terms energy: -96.290933 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -233.534726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.534726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.534726 (E_RNA) where: Base-Base interactions energy: -150.508 where: short stacking energy: -68.061 Base-Backbone interact. energy: -0.227 local terms energy: -82.799187 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -8.320 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: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -222.457610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.457610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.457610 (E_RNA) where: Base-Base interactions energy: -135.825 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.707 local terms energy: -85.925807 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -110.448083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.448083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.448083 (E_RNA) where: Base-Base interactions energy: -37.895 where: short stacking energy: -31.680 Base-Backbone interact. energy: -0.503 local terms energy: -72.050252 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -118.193688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.193688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.193688 (E_RNA) where: Base-Base interactions energy: -42.414 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.394 local terms energy: -75.385437 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -103.841199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.841199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.841199 (E_RNA) where: Base-Base interactions energy: -36.640 where: short stacking energy: -35.180 Base-Backbone interact. energy: -0.808 local terms energy: -66.393563 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -315.296801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.296801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.296801 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -103.690 Base-Backbone interact. energy: -1.275 local terms energy: -113.492095 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -33.905 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: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -327.025654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.025654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.025654 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -93.688 Base-Backbone interact. energy: -0.035 local terms energy: -110.304369 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -31.729 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: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -293.633652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.633652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.633652 (E_RNA) where: Base-Base interactions energy: -191.101 where: short stacking energy: -91.817 Base-Backbone interact. energy: -0.296 local terms energy: -102.236414 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -29.076 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -257.359331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.359331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.359331 (E_RNA) where: Base-Base interactions energy: -163.314 where: short stacking energy: -77.073 Base-Backbone interact. energy: -1.474 local terms energy: -92.571879 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -21.335 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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -256.668263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.668263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.668263 (E_RNA) where: Base-Base interactions energy: -162.850 where: short stacking energy: -76.012 Base-Backbone interact. energy: 0.267 local terms energy: -94.085031 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -17.708 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: 483 Temperature: 1.150000 Total energy: -240.730317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.730317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.730317 (E_RNA) where: Base-Base interactions energy: -143.365 where: short stacking energy: -73.479 Base-Backbone interact. energy: -0.038 local terms energy: -97.328052 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -23.543 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: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -230.036209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.036209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.036209 (E_RNA) where: Base-Base interactions energy: -138.456 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.134 local terms energy: -91.445766 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -9.965 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: 483 Temperature: 1.250000 Total energy: -126.917155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.917155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.917155 (E_RNA) where: Base-Base interactions energy: -48.790 where: short stacking energy: -48.790 Base-Backbone interact. energy: -0.128 local terms energy: -77.998475 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -4.689 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -125.095089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.095089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.095089 (E_RNA) where: Base-Base interactions energy: -70.574 where: short stacking energy: -37.308 Base-Backbone interact. energy: 0.701 local terms energy: -55.222078 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -111.434869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.434869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.434869 (E_RNA) where: Base-Base interactions energy: -41.718 where: short stacking energy: -33.161 Base-Backbone interact. energy: 0.406 local terms energy: -70.123089 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -336.069497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.069497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.069497 (E_RNA) where: Base-Base interactions energy: -225.346 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.224 local terms energy: -110.498933 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -30.214 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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -310.916599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.916599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.916599 (E_RNA) where: Base-Base interactions energy: -199.746 where: short stacking energy: -75.846 Base-Backbone interact. energy: -0.142 local terms energy: -111.028909 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -31.730 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: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -307.014643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.014643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.014643 (E_RNA) where: Base-Base interactions energy: -198.447 where: short stacking energy: -91.952 Base-Backbone interact. energy: -0.004 local terms energy: -108.563820 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -30.393 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: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -270.909572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.909572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.909572 (E_RNA) where: Base-Base interactions energy: -170.099 where: short stacking energy: -83.889 Base-Backbone interact. energy: -0.096 local terms energy: -100.715387 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -25.825 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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -233.683179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.683179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.683179 (E_RNA) where: Base-Base interactions energy: -146.451 where: short stacking energy: -72.879 Base-Backbone interact. energy: -0.261 local terms energy: -86.970940 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -15.813 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: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -241.261795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.261795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.261795 (E_RNA) where: Base-Base interactions energy: -155.384 where: short stacking energy: -61.119 Base-Backbone interact. energy: -0.132 local terms energy: -85.746236 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -223.634991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.634991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.634991 (E_RNA) where: Base-Base interactions energy: -143.547 where: short stacking energy: -57.566 Base-Backbone interact. energy: -0.115 local terms energy: -79.973171 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -13.513 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: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -132.209643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.209643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.209643 (E_RNA) where: Base-Base interactions energy: -49.016 where: short stacking energy: -49.016 Base-Backbone interact. energy: -0.497 local terms energy: -82.696525 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -13.398 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: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -102.718883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.718883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.718883 (E_RNA) where: Base-Base interactions energy: -32.829 where: short stacking energy: -32.608 Base-Backbone interact. energy: -0.721 local terms energy: -69.168351 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -107.236777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.236777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236777 (E_RNA) where: Base-Base interactions energy: -43.496 where: short stacking energy: -30.430 Base-Backbone interact. energy: -0.562 local terms energy: -63.178173 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: 0.288 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -349.586459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.586459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.586459 (E_RNA) where: Base-Base interactions energy: -238.951 where: short stacking energy: -100.461 Base-Backbone interact. energy: -0.076 local terms energy: -110.559677 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -31.368 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: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -314.832401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.832401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.832401 (E_RNA) where: Base-Base interactions energy: -206.555 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.587 local terms energy: -107.690391 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -30.227 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: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -287.354569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.354569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.354569 (E_RNA) where: Base-Base interactions energy: -179.896 where: short stacking energy: -93.010 Base-Backbone interact. energy: -0.676 local terms energy: -106.782744 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -15.953 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: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -261.344015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.344015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.344015 (E_RNA) where: Base-Base interactions energy: -168.432 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.482 local terms energy: -92.429864 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -13.642 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: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -242.371498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.371498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.371498 (E_RNA) where: Base-Base interactions energy: -157.759 where: short stacking energy: -75.997 Base-Backbone interact. energy: -1.738 local terms energy: -82.875007 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -11.678 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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -244.838844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.838844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.838844 (E_RNA) where: Base-Base interactions energy: -162.702 where: short stacking energy: -73.836 Base-Backbone interact. energy: -0.845 local terms energy: -81.292171 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -16.381 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: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -225.255996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.255996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.255996 (E_RNA) where: Base-Base interactions energy: -150.167 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.359 local terms energy: -74.729226 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -116.583180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.583180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.583180 (E_RNA) where: Base-Base interactions energy: -53.717 where: short stacking energy: -49.368 Base-Backbone interact. energy: -0.105 local terms energy: -62.760916 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -107.018671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.018671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.018671 (E_RNA) where: Base-Base interactions energy: -53.645 where: short stacking energy: -35.352 Base-Backbone interact. energy: -1.048 local terms energy: -52.325052 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -12.628 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -97.902330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.902330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.902330 (E_RNA) where: Base-Base interactions energy: -32.491 where: short stacking energy: -30.573 Base-Backbone interact. energy: -0.944 local terms energy: -64.467586 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -9.628 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -325.777740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.777740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.777740 (E_RNA) where: Base-Base interactions energy: -210.603 where: short stacking energy: -109.514 Base-Backbone interact. energy: -0.647 local terms energy: -114.526885 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -330.034891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.034891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.034891 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -102.481 Base-Backbone interact. energy: -0.383 local terms energy: -103.130639 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -28.260 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: 486 Temperature: 1.000000 Total energy: -298.589679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.589679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.589679 (E_RNA) where: Base-Base interactions energy: -198.056 where: short stacking energy: -100.971 Base-Backbone interact. energy: -0.604 local terms energy: -99.929837 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -268.596021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.596021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.596021 (E_RNA) where: Base-Base interactions energy: -165.819 where: short stacking energy: -85.214 Base-Backbone interact. energy: 1.632 local terms energy: -104.408847 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -14.288 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: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -259.454987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.454987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.454987 (E_RNA) where: Base-Base interactions energy: -164.512 where: short stacking energy: -77.308 Base-Backbone interact. energy: 1.403 local terms energy: -96.346302 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.506 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -229.562705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.562705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.562705 (E_RNA) where: Base-Base interactions energy: -145.844 where: short stacking energy: -71.829 Base-Backbone interact. energy: -0.182 local terms energy: -83.536927 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -129.611387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.611387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.611387 (E_RNA) where: Base-Base interactions energy: -49.297 where: short stacking energy: -48.583 Base-Backbone interact. energy: -0.255 local terms energy: -80.059473 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -13.571 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -227.160550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.160550 (E_RNA) where: Base-Base interactions energy: -142.143 where: short stacking energy: -59.994 Base-Backbone interact. energy: -0.253 local terms energy: -84.765021 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -98.511983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.511983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.511983 (E_RNA) where: Base-Base interactions energy: -35.339 where: short stacking energy: -29.635 Base-Backbone interact. energy: 1.562 local terms energy: -64.735078 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: 0.824 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: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -102.259554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.259554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.259554 (E_RNA) where: Base-Base interactions energy: -40.657 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.060 local terms energy: -61.543218 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -3.924 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: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -319.227341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.227341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.227341 (E_RNA) where: Base-Base interactions energy: -202.636 where: short stacking energy: -105.335 Base-Backbone interact. energy: -0.006 local terms energy: -116.585560 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -32.050 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: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -333.957367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.957367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.957367 (E_RNA) where: Base-Base interactions energy: -222.963 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.005 local terms energy: -110.989387 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -29.009 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: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -295.870884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.870884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.870884 (E_RNA) where: Base-Base interactions energy: -191.107 where: short stacking energy: -82.039 Base-Backbone interact. energy: -0.092 local terms energy: -104.672168 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -25.830 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -268.519954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.519954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.519954 (E_RNA) where: Base-Base interactions energy: -174.028 where: short stacking energy: -79.565 Base-Backbone interact. energy: -2.196 local terms energy: -92.296296 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -254.871277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.871277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.871277 (E_RNA) where: Base-Base interactions energy: -154.350 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.755 local terms energy: -99.766491 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -131.951218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.951218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.951218 (E_RNA) where: Base-Base interactions energy: -57.027 where: short stacking energy: -57.027 Base-Backbone interact. energy: -0.007 local terms energy: -74.917218 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -13.625 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -232.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.347018 (E_RNA) where: Base-Base interactions energy: -146.060 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.328 local terms energy: -85.959412 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -228.013599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.013599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.013599 (E_RNA) where: Base-Base interactions energy: -147.838 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.304 local terms energy: -79.871270 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -12.265 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: 487 Temperature: 1.300000 Total energy: -103.342173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.342173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.342173 (E_RNA) where: Base-Base interactions energy: -37.884 where: short stacking energy: -36.081 Base-Backbone interact. energy: 1.013 local terms energy: -66.471071 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -4.141 tors. eta vs tors. theta energy: -6.177 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: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -97.072552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.072552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.072552 (E_RNA) where: Base-Base interactions energy: -38.035 where: short stacking energy: -29.086 Base-Backbone interact. energy: 1.551 local terms energy: -60.588101 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -4.961 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: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -341.404365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.404365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.404365 (E_RNA) where: Base-Base interactions energy: -230.957 where: short stacking energy: -99.144 Base-Backbone interact. energy: -0.034 local terms energy: -110.413482 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -315.368013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.368013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.368013 (E_RNA) where: Base-Base interactions energy: -198.176 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.127 local terms energy: -117.065484 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -305.770622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.770622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.770622 (E_RNA) where: Base-Base interactions energy: -195.339 where: short stacking energy: -91.856 Base-Backbone interact. energy: -0.424 local terms energy: -110.007958 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -253.115388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.115388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.115388 (E_RNA) where: Base-Base interactions energy: -162.075 where: short stacking energy: -71.273 Base-Backbone interact. energy: -0.293 local terms energy: -90.747281 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -266.049577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.049577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.049577 (E_RNA) where: Base-Base interactions energy: -166.663 where: short stacking energy: -89.540 Base-Backbone interact. energy: 0.075 local terms energy: -99.461729 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -24.780 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -128.674707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.674707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.674707 (E_RNA) where: Base-Base interactions energy: -48.595 where: short stacking energy: -48.595 Base-Backbone interact. energy: -0.075 local terms energy: -80.004828 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -242.003396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.003396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.003396 (E_RNA) where: Base-Base interactions energy: -143.618 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.047 local terms energy: -98.338576 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -20.765 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: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -224.875159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.875159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.875159 (E_RNA) where: Base-Base interactions energy: -142.469 where: short stacking energy: -65.656 Base-Backbone interact. energy: 0.398 local terms energy: -82.804133 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -114.030120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.030120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.030120 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -36.626 Base-Backbone interact. energy: -0.495 local terms energy: -70.890363 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -103.983433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.983433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.983433 (E_RNA) where: Base-Base interactions energy: -40.325 where: short stacking energy: -35.304 Base-Backbone interact. energy: -0.164 local terms energy: -63.494836 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -1.177 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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -323.223627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.223627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.223627 (E_RNA) where: Base-Base interactions energy: -215.451 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.623 local terms energy: -107.149608 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -30.800 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: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -304.874727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.874727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.874727 (E_RNA) where: Base-Base interactions energy: -200.229 where: short stacking energy: -95.938 Base-Backbone interact. energy: -0.005 local terms energy: -104.640612 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -29.824 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -306.967893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.967893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.967893 (E_RNA) where: Base-Base interactions energy: -199.340 where: short stacking energy: -96.416 Base-Backbone interact. energy: 0.316 local terms energy: -107.943858 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -30.953 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: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -257.235408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.235408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.235408 (E_RNA) where: Base-Base interactions energy: -159.817 where: short stacking energy: -71.700 Base-Backbone interact. energy: -0.832 local terms energy: -96.586544 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -263.747294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.747294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.747294 (E_RNA) where: Base-Base interactions energy: -160.298 where: short stacking energy: -80.885 Base-Backbone interact. energy: -0.233 local terms energy: -103.215908 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -22.064 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: 489 Temperature: 1.150000 Total energy: -239.814096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.814096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.814096 (E_RNA) where: Base-Base interactions energy: -144.726 where: short stacking energy: -69.781 Base-Backbone interact. energy: -0.270 local terms energy: -94.818218 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -21.863 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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -126.919441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.919441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.919441 (E_RNA) where: Base-Base interactions energy: -53.566 where: short stacking energy: -50.531 Base-Backbone interact. energy: -0.037 local terms energy: -73.315887 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -215.108985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.108985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.108985 (E_RNA) where: Base-Base interactions energy: -137.719 where: short stacking energy: -58.726 Base-Backbone interact. energy: 0.136 local terms energy: -77.526672 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -10.300 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: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -115.738114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.738114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.738114 (E_RNA) where: Base-Base interactions energy: -47.032 where: short stacking energy: -35.069 Base-Backbone interact. energy: 0.201 local terms energy: -68.906636 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -6.581 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -113.671310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.671310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.671310 (E_RNA) where: Base-Base interactions energy: -50.889 where: short stacking energy: -35.508 Base-Backbone interact. energy: -0.140 local terms energy: -62.642388 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -1.207 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -336.805881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.805881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.805881 (E_RNA) where: Base-Base interactions energy: -227.938 where: short stacking energy: -107.053 Base-Backbone interact. energy: 0.019 local terms energy: -108.886496 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -29.482 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: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -297.147422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.147422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.147422 (E_RNA) where: Base-Base interactions energy: -185.687 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.076 local terms energy: -111.384592 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -27.730 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: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -303.079023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.079023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.079023 (E_RNA) where: Base-Base interactions energy: -196.681 where: short stacking energy: -97.892 Base-Backbone interact. energy: -0.154 local terms energy: -106.243295 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -27.351 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -270.578038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.578038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.578038 (E_RNA) where: Base-Base interactions energy: -167.523 where: short stacking energy: -90.044 Base-Backbone interact. energy: -0.694 local terms energy: -102.360797 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -28.759 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: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -242.544037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.544037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.544037 (E_RNA) where: Base-Base interactions energy: -159.239 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.779 local terms energy: -82.526494 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -236.601217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.601217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.601217 (E_RNA) where: Base-Base interactions energy: -153.996 where: short stacking energy: -68.181 Base-Backbone interact. energy: -0.005 local terms energy: -82.600808 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -24.782 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: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -208.095493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.095493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.095493 (E_RNA) where: Base-Base interactions energy: -122.929 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.402 local terms energy: -84.764311 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -122.859555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.859555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.859555 (E_RNA) where: Base-Base interactions energy: -48.209 where: short stacking energy: -45.259 Base-Backbone interact. energy: -0.284 local terms energy: -74.366164 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -4.872 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: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -127.546634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.546634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.546634 (E_RNA) where: Base-Base interactions energy: -58.470 where: short stacking energy: -49.967 Base-Backbone interact. energy: -0.112 local terms energy: -68.964600 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -11.896 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: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -100.370349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.370349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.370349 (E_RNA) where: Base-Base interactions energy: -38.394 where: short stacking energy: -26.621 Base-Backbone interact. energy: 0.763 local terms energy: -62.739357 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -2.565 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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -328.601174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.601174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.601174 (E_RNA) where: Base-Base interactions energy: -218.603 where: short stacking energy: -98.298 Base-Backbone interact. energy: -0.035 local terms energy: -109.963159 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -28.404 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -314.211489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.211489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.211489 (E_RNA) where: Base-Base interactions energy: -207.717 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.498 local terms energy: -105.996261 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -314.430151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.430151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.430151 (E_RNA) where: Base-Base interactions energy: -197.333 where: short stacking energy: -101.601 Base-Backbone interact. energy: -0.033 local terms energy: -117.063787 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.600 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: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -260.064527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.064527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.064527 (E_RNA) where: Base-Base interactions energy: -162.262 where: short stacking energy: -82.468 Base-Backbone interact. energy: -0.025 local terms energy: -97.777604 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -20.329 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: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -246.993685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.993685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.993685 (E_RNA) where: Base-Base interactions energy: -157.242 where: short stacking energy: -72.320 Base-Backbone interact. energy: -1.206 local terms energy: -88.545753 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -14.420 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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -245.208766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.208766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.208766 (E_RNA) where: Base-Base interactions energy: -165.408 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.278 local terms energy: -79.522355 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -3.928 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: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -218.743156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.743156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.743156 (E_RNA) where: Base-Base interactions energy: -130.220 where: short stacking energy: -60.545 Base-Backbone interact. energy: -0.151 local terms energy: -88.372373 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -15.402 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: 491 Temperature: 1.250000 Total energy: -107.073677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.073677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.073677 (E_RNA) where: Base-Base interactions energy: -41.651 where: short stacking energy: -38.530 Base-Backbone interact. energy: -0.758 local terms energy: -64.664586 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -4.789 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: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -109.812821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.812821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.812821 (E_RNA) where: Base-Base interactions energy: -40.901 where: short stacking energy: -29.447 Base-Backbone interact. energy: -0.325 local terms energy: -68.586616 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: 2.932 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: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -107.954493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.954493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.954493 (E_RNA) where: Base-Base interactions energy: -35.892 where: short stacking energy: -35.892 Base-Backbone interact. energy: 0.005 local terms energy: -72.067211 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -1.351 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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -332.763185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.763185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.763185 (E_RNA) where: Base-Base interactions energy: -218.684 where: short stacking energy: -98.702 Base-Backbone interact. energy: -3.093 local terms energy: -110.986682 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -29.748 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: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -296.641158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.641158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.641158 (E_RNA) where: Base-Base interactions energy: -201.753 where: short stacking energy: -96.200 Base-Backbone interact. energy: -0.173 local terms energy: -94.715847 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -29.423 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: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -304.013058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.013058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.013058 (E_RNA) where: Base-Base interactions energy: -197.306 where: short stacking energy: -93.663 Base-Backbone interact. energy: -0.032 local terms energy: -106.674427 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -28.276 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -286.568376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.568376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.568376 (E_RNA) where: Base-Base interactions energy: -185.569 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.588 local terms energy: -100.411224 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -252.145979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.145979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.145979 (E_RNA) where: Base-Base interactions energy: -162.009 where: short stacking energy: -76.266 Base-Backbone interact. energy: -0.758 local terms energy: -89.378712 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -9.293 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: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -235.120821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.120821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.120821 (E_RNA) where: Base-Base interactions energy: -153.711 where: short stacking energy: -68.819 Base-Backbone interact. energy: -0.105 local terms energy: -81.304074 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -16.097 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -245.610425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.610425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.610425 (E_RNA) where: Base-Base interactions energy: -148.628 where: short stacking energy: -67.456 Base-Backbone interact. energy: -0.293 local terms energy: -96.689050 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -19.536 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: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -122.121500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.121500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.121500 (E_RNA) where: Base-Base interactions energy: -53.753 where: short stacking energy: -38.705 Base-Backbone interact. energy: -0.387 local terms energy: -67.980685 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -5.570 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: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -104.954434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.954434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.954434 (E_RNA) where: Base-Base interactions energy: -35.417 where: short stacking energy: -32.356 Base-Backbone interact. energy: -0.501 local terms energy: -69.036516 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -102.379572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.379572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.379572 (E_RNA) where: Base-Base interactions energy: -33.959 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.132 local terms energy: -68.288597 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: 1.587 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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -331.449830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.449830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.449830 (E_RNA) where: Base-Base interactions energy: -214.905 where: short stacking energy: -103.397 Base-Backbone interact. energy: -3.630 local terms energy: -112.914957 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -309.352146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.352146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.352146 (E_RNA) where: Base-Base interactions energy: -194.870 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.258 local terms energy: -114.224782 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -28.489 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -307.602747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.602747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.602747 (E_RNA) where: Base-Base interactions energy: -194.621 where: short stacking energy: -96.113 Base-Backbone interact. energy: -0.441 local terms energy: -112.540440 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -32.367 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: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -250.277973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.277973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.277973 (E_RNA) where: Base-Base interactions energy: -154.065 where: short stacking energy: -74.758 Base-Backbone interact. energy: -0.489 local terms energy: -95.723524 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -18.807 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: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -256.228117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.228117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.228117 (E_RNA) where: Base-Base interactions energy: -159.883 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.025 local terms energy: -96.319989 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -12.372 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: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -238.360609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.360609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.360609 (E_RNA) where: Base-Base interactions energy: -150.445 where: short stacking energy: -75.462 Base-Backbone interact. energy: -0.150 local terms energy: -87.765863 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -20.290 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: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -248.727862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.727862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.727862 (E_RNA) where: Base-Base interactions energy: -156.620 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.380 local terms energy: -91.728628 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -25.304 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: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -115.763591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.763591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.763591 (E_RNA) where: Base-Base interactions energy: -56.117 where: short stacking energy: -38.000 Base-Backbone interact. energy: -0.139 local terms energy: -59.507887 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -117.341192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.341192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.341192 (E_RNA) where: Base-Base interactions energy: -45.910 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.634 local terms energy: -70.797426 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -95.135718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.135718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.135718 (E_RNA) where: Base-Base interactions energy: -29.361 where: short stacking energy: -26.526 Base-Backbone interact. energy: -0.249 local terms energy: -65.526214 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -331.330291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.330291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.330291 (E_RNA) where: Base-Base interactions energy: -222.511 where: short stacking energy: -95.170 Base-Backbone interact. energy: -0.387 local terms energy: -108.432644 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -27.121 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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -306.500357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.500357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.500357 (E_RNA) where: Base-Base interactions energy: -195.636 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.749 local terms energy: -110.115439 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -31.123 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: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -303.582677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.582677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.582677 (E_RNA) where: Base-Base interactions energy: -192.751 where: short stacking energy: -98.445 Base-Backbone interact. energy: -0.520 local terms energy: -110.311598 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -28.507 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: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -251.940492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.940492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.940492 (E_RNA) where: Base-Base interactions energy: -155.704 where: short stacking energy: -80.499 Base-Backbone interact. energy: -0.456 local terms energy: -95.779887 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -20.016 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: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -245.918287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.918287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.918287 (E_RNA) where: Base-Base interactions energy: -158.003 where: short stacking energy: -89.977 Base-Backbone interact. energy: -0.041 local terms energy: -87.874257 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -20.331 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -242.124927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.124927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.124927 (E_RNA) where: Base-Base interactions energy: -152.558 where: short stacking energy: -62.067 Base-Backbone interact. energy: -0.789 local terms energy: -88.777661 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -12.800 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -243.114862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.114862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.114862 (E_RNA) where: Base-Base interactions energy: -144.125 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.205 local terms energy: -98.784780 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -16.907 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: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -115.496981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.496981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.496981 (E_RNA) where: Base-Base interactions energy: -52.568 where: short stacking energy: -36.421 Base-Backbone interact. energy: -0.354 local terms energy: -62.574625 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -0.090 tors. eta vs tors. theta energy: -3.005 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: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -180.481715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.481715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.481715 (E_RNA) where: Base-Base interactions energy: -104.988 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.172 local terms energy: -75.322472 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -11.943 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: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -105.750587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.750587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.750587 (E_RNA) where: Base-Base interactions energy: -39.110 where: short stacking energy: -36.760 Base-Backbone interact. energy: -0.137 local terms energy: -66.503910 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -1.966 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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -336.943497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.943497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.943497 (E_RNA) where: Base-Base interactions energy: -223.808 where: short stacking energy: -99.779 Base-Backbone interact. energy: -0.005 local terms energy: -113.130765 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -32.899 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: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -298.874378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.874378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.874378 (E_RNA) where: Base-Base interactions energy: -193.944 where: short stacking energy: -92.548 Base-Backbone interact. energy: -0.463 local terms energy: -104.466958 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -301.046104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.046104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.046104 (E_RNA) where: Base-Base interactions energy: -198.192 where: short stacking energy: -92.292 Base-Backbone interact. energy: -0.445 local terms energy: -102.408827 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -29.363 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: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -244.561040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.561040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.561040 (E_RNA) where: Base-Base interactions energy: -149.364 where: short stacking energy: -73.847 Base-Backbone interact. energy: -0.200 local terms energy: -94.996916 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -25.763 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: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -247.868721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.868721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.868721 (E_RNA) where: Base-Base interactions energy: -161.534 where: short stacking energy: -81.265 Base-Backbone interact. energy: -0.608 local terms energy: -85.726086 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -16.830 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -242.188327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.188327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.188327 (E_RNA) where: Base-Base interactions energy: -158.844 where: short stacking energy: -75.416 Base-Backbone interact. energy: -0.290 local terms energy: -83.053962 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -219.416498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.416498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.416498 (E_RNA) where: Base-Base interactions energy: -145.326 where: short stacking energy: -62.867 Base-Backbone interact. energy: -0.274 local terms energy: -73.816234 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -153.432210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.432210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.432210 (E_RNA) where: Base-Base interactions energy: -80.052 where: short stacking energy: -47.681 Base-Backbone interact. energy: -0.685 local terms energy: -72.695478 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -10.144 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: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -107.217175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.217175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.217175 (E_RNA) where: Base-Base interactions energy: -39.875 where: short stacking energy: -38.954 Base-Backbone interact. energy: 0.134 local terms energy: -67.476250 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -121.161053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.161053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.161053 (E_RNA) where: Base-Base interactions energy: -62.138 where: short stacking energy: -35.283 Base-Backbone interact. energy: 0.458 local terms energy: -59.480933 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -336.050938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.050938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.050938 (E_RNA) where: Base-Base interactions energy: -224.718 where: short stacking energy: -100.586 Base-Backbone interact. energy: -0.194 local terms energy: -111.138957 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -31.460 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: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -302.842240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.842240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.842240 (E_RNA) where: Base-Base interactions energy: -190.901 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.084 local terms energy: -111.857912 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -30.159 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: 496 Temperature: 1.000000 Total energy: -273.882135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.882135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.882135 (E_RNA) where: Base-Base interactions energy: -170.964 where: short stacking energy: -78.797 Base-Backbone interact. energy: -0.726 local terms energy: -102.191683 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -19.709 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: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -299.351297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.351297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.351297 (E_RNA) where: Base-Base interactions energy: -193.482 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.104 local terms energy: -105.765533 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -26.914 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: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -240.095429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.095429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.095429 (E_RNA) where: Base-Base interactions energy: -150.530 where: short stacking energy: -74.380 Base-Backbone interact. energy: -0.164 local terms energy: -89.400868 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -18.301 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: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -247.387319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.387319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.387319 (E_RNA) where: Base-Base interactions energy: -160.029 where: short stacking energy: -85.383 Base-Backbone interact. energy: 2.291 local terms energy: -89.648763 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -229.991595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.991595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.991595 (E_RNA) where: Base-Base interactions energy: -146.834 where: short stacking energy: -73.458 Base-Backbone interact. energy: 0.164 local terms energy: -83.320929 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -222.237514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.237514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.237514 (E_RNA) where: Base-Base interactions energy: -138.002 where: short stacking energy: -59.442 Base-Backbone interact. energy: -2.062 local terms energy: -82.173296 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -100.976472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.976472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.976472 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -37.117 Base-Backbone interact. energy: -0.294 local terms energy: -59.786720 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: 0.526 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -100.775650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.775650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775650 (E_RNA) where: Base-Base interactions energy: -31.743 where: short stacking energy: -24.345 Base-Backbone interact. energy: -0.195 local terms energy: -68.837859 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -335.675114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.675114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.675114 (E_RNA) where: Base-Base interactions energy: -226.744 where: short stacking energy: -97.462 Base-Backbone interact. energy: -0.005 local terms energy: -108.926302 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -299.927271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.927271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.927271 (E_RNA) where: Base-Base interactions energy: -194.198 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.067 local terms energy: -105.662388 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -27.554 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: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -270.306106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.306106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.306106 (E_RNA) where: Base-Base interactions energy: -179.333 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.032 local terms energy: -90.941238 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -296.565812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.565812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.565812 (E_RNA) where: Base-Base interactions energy: -205.420 where: short stacking energy: -85.119 Base-Backbone interact. energy: -0.053 local terms energy: -91.093609 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -23.393 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: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -260.058308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.058308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.058308 (E_RNA) where: Base-Base interactions energy: -171.763 where: short stacking energy: -65.956 Base-Backbone interact. energy: -0.317 local terms energy: -87.978949 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -250.112086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.112086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.112086 (E_RNA) where: Base-Base interactions energy: -155.124 where: short stacking energy: -72.166 Base-Backbone interact. energy: -1.482 local terms energy: -93.505698 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -21.034 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: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -240.883478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.883478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.883478 (E_RNA) where: Base-Base interactions energy: -154.624 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.325 local terms energy: -85.934506 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -21.527 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: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -220.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.668104 (E_RNA) where: Base-Base interactions energy: -142.462 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.007 local terms energy: -78.199193 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -102.569713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.569713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.569713 (E_RNA) where: Base-Base interactions energy: -33.061 where: short stacking energy: -27.077 Base-Backbone interact. energy: 0.136 local terms energy: -69.643884 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -94.154997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.154997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.154997 (E_RNA) where: Base-Base interactions energy: -29.540 where: short stacking energy: -27.745 Base-Backbone interact. energy: -0.512 local terms energy: -64.103089 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -329.174852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.174852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.174852 (E_RNA) where: Base-Base interactions energy: -225.513 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.042 local terms energy: -103.619469 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -297.041007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.041007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.041007 (E_RNA) where: Base-Base interactions energy: -191.926 where: short stacking energy: -80.760 Base-Backbone interact. energy: -0.002 local terms energy: -105.113052 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -27.456 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: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -294.991301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.991301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.991301 (E_RNA) where: Base-Base interactions energy: -187.614 where: short stacking energy: -84.938 Base-Backbone interact. energy: -0.115 local terms energy: -107.262809 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -27.763 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: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -272.363361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.363361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.363361 (E_RNA) where: Base-Base interactions energy: -174.267 where: short stacking energy: -75.439 Base-Backbone interact. energy: -0.151 local terms energy: -97.945294 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -15.728 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: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -267.594434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.594434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.594434 (E_RNA) where: Base-Base interactions energy: -180.947 where: short stacking energy: -70.839 Base-Backbone interact. energy: -2.791 local terms energy: -83.855938 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -21.338 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: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -233.502212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.502212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.502212 (E_RNA) where: Base-Base interactions energy: -154.111 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.135 local terms energy: -79.255775 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -15.861 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: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -238.919126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.919126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.919126 (E_RNA) where: Base-Base interactions energy: -145.845 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.943 local terms energy: -92.131531 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -9.214 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: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -238.215861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.215861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.215861 (E_RNA) where: Base-Base interactions energy: -154.859 where: short stacking energy: -85.120 Base-Backbone interact. energy: -0.725 local terms energy: -82.631575 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -20.211 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: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -124.006844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.006844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.006844 (E_RNA) where: Base-Base interactions energy: -57.383 where: short stacking energy: -36.899 Base-Backbone interact. energy: 2.572 local terms energy: -69.195569 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -5.641 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: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -96.992816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.992816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.992816 (E_RNA) where: Base-Base interactions energy: -31.856 where: short stacking energy: -30.135 Base-Backbone interact. energy: -0.104 local terms energy: -65.032876 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 2.376 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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -329.967929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.967929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.967929 (E_RNA) where: Base-Base interactions energy: -222.517 where: short stacking energy: -108.312 Base-Backbone interact. energy: -0.294 local terms energy: -107.157367 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -316.402044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.402044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.402044 (E_RNA) where: Base-Base interactions energy: -205.211 where: short stacking energy: -105.107 Base-Backbone interact. energy: -2.705 local terms energy: -108.485389 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -32.598 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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -286.935298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.935298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.935298 (E_RNA) where: Base-Base interactions energy: -187.909 where: short stacking energy: -77.109 Base-Backbone interact. energy: 1.845 local terms energy: -100.871958 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -25.379 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: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -267.947315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.947315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.947315 (E_RNA) where: Base-Base interactions energy: -172.860 where: short stacking energy: -88.865 Base-Backbone interact. energy: -0.725 local terms energy: -94.362671 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -275.797155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.797155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.797155 (E_RNA) where: Base-Base interactions energy: -184.863 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.909 local terms energy: -90.026033 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -30.856 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: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -240.630628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.630628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.630628 (E_RNA) where: Base-Base interactions energy: -163.948 where: short stacking energy: -70.551 Base-Backbone interact. energy: -0.272 local terms energy: -76.410389 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -225.731238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.731238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.731238 (E_RNA) where: Base-Base interactions energy: -143.813 where: short stacking energy: -70.595 Base-Backbone interact. energy: -0.693 local terms energy: -81.225644 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -234.849886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.849886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.849886 (E_RNA) where: Base-Base interactions energy: -143.324 where: short stacking energy: -68.105 Base-Backbone interact. energy: -0.294 local terms energy: -91.232314 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -14.385 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: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -117.123538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.123538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.123538 (E_RNA) where: Base-Base interactions energy: -44.197 where: short stacking energy: -44.197 Base-Backbone interact. energy: 1.924 local terms energy: -74.850628 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -104.634836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.634836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.634836 (E_RNA) where: Base-Base interactions energy: -49.318 where: short stacking energy: -30.619 Base-Backbone interact. energy: 1.863 local terms energy: -57.179516 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -0.772 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: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -337.225566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.225566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.225566 (E_RNA) where: Base-Base interactions energy: -219.480 where: short stacking energy: -105.620 Base-Backbone interact. energy: -0.553 local terms energy: -117.192921 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -33.357 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: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -319.014510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.014510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.014510 (E_RNA) where: Base-Base interactions energy: -209.364 where: short stacking energy: -102.388 Base-Backbone interact. energy: -0.575 local terms energy: -109.075221 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -32.343 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: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -293.175680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.175680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.175680 (E_RNA) where: Base-Base interactions energy: -195.462 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.072 local terms energy: -97.642142 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -268.312879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.312879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.312879 (E_RNA) where: Base-Base interactions energy: -167.625 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.101 local terms energy: -100.586161 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -25.126 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: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -263.420012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.420012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.420012 (E_RNA) where: Base-Base interactions energy: -171.387 where: short stacking energy: -85.294 Base-Backbone interact. energy: -0.968 local terms energy: -91.064505 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -25.378 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: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -232.466873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.466873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.466873 (E_RNA) where: Base-Base interactions energy: -144.118 where: short stacking energy: -62.072 Base-Backbone interact. energy: -0.140 local terms energy: -88.208901 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -17.289 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: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -240.445743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.445743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.445743 (E_RNA) where: Base-Base interactions energy: -148.093 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.134 local terms energy: -92.218719 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -10.646 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: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -213.928138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.928138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.928138 (E_RNA) where: Base-Base interactions energy: -135.618 where: short stacking energy: -57.175 Base-Backbone interact. energy: -0.095 local terms energy: -78.214993 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -12.022 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: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -127.262494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.262494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.262494 (E_RNA) where: Base-Base interactions energy: -55.752 where: short stacking energy: -55.548 Base-Backbone interact. energy: -0.537 local terms energy: -70.973449 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -112.647525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.647525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.647525 (E_RNA) where: Base-Base interactions energy: -51.715 where: short stacking energy: -40.632 Base-Backbone interact. energy: -0.143 local terms energy: -60.789914 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -2.919 tors. eta vs tors. theta energy: -6.618 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: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -326.770546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.770546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.770546 (E_RNA) where: Base-Base interactions energy: -220.866 where: short stacking energy: -99.306 Base-Backbone interact. energy: 1.217 local terms energy: -107.122274 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -32.217 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: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -302.876691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.876691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.876691 (E_RNA) where: Base-Base interactions energy: -197.061 where: short stacking energy: -86.925 Base-Backbone interact. energy: -0.059 local terms energy: -105.756351 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -28.135 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: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -304.227598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.227598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.227598 (E_RNA) where: Base-Base interactions energy: -193.452 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.385 local terms energy: -110.391240 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -31.632 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -262.776585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.776585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.776585 (E_RNA) where: Base-Base interactions energy: -163.322 where: short stacking energy: -86.769 Base-Backbone interact. energy: -0.141 local terms energy: -99.313426 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -275.532191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.532191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.532191 (E_RNA) where: Base-Base interactions energy: -181.241 where: short stacking energy: -92.591 Base-Backbone interact. energy: -0.598 local terms energy: -93.692614 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -26.852 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: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -245.234879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.234879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.234879 (E_RNA) where: Base-Base interactions energy: -156.080 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.188 local terms energy: -88.966605 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -11.859 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: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -237.053854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.053854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.053854 (E_RNA) where: Base-Base interactions energy: -158.029 where: short stacking energy: -78.584 Base-Backbone interact. energy: -0.222 local terms energy: -78.802235 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -199.454845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.454845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.454845 (E_RNA) where: Base-Base interactions energy: -119.116 where: short stacking energy: -65.796 Base-Backbone interact. energy: -0.125 local terms energy: -80.213906 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -103.049261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.049261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.049261 (E_RNA) where: Base-Base interactions energy: -42.919 where: short stacking energy: -26.052 Base-Backbone interact. energy: -0.167 local terms energy: -59.962849 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: 2.598 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: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -95.872248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.872248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.872248 (E_RNA) where: Base-Base interactions energy: -38.893 where: short stacking energy: -37.540 Base-Backbone interact. energy: -0.583 local terms energy: -56.396350 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -4.642 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16458505 moves confirmed later: 18084858 all moves confirmed: 34543363 percent of confirmed moves: 4.317920 current total energy: -308.218799 recalc. total energy: -308.218799 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17380675 moves confirmed later: 19204849 all moves confirmed: 36585524 percent of confirmed moves: 4.573190 current total energy: -290.268760 recalc. total energy: -290.268760 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 25777193 moves confirmed later: 30676345 all moves confirmed: 56453538 percent of confirmed moves: 7.056692 current total energy: -203.705405 recalc. total energy: -203.705405 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 18340475 moves confirmed later: 20508614 all moves confirmed: 38849089 percent of confirmed moves: 4.856136 current total energy: -251.039180 recalc. total energy: -251.039180 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 29039637 moves confirmed later: 34970577 all moves confirmed: 64010214 percent of confirmed moves: 8.001277 current total energy: -189.106997 recalc. total energy: -189.106997 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 33801221 moves confirmed later: 41144623 all moves confirmed: 74945844 percent of confirmed moves: 9.368230 current total energy: -221.218043 recalc. total energy: -221.218043 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 29238011 moves confirmed later: 35148153 all moves confirmed: 64386164 percent of confirmed moves: 8.048270 current total energy: -178.237335 recalc. total energy: -178.237335 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 22818627 moves confirmed later: 26850958 all moves confirmed: 49669585 percent of confirmed moves: 6.208698 current total energy: -119.081698 recalc. total energy: -119.081698 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 31737485 moves confirmed later: 38329423 all moves confirmed: 70066908 percent of confirmed moves: 8.758363 current total energy: -60.401699 recalc. total energy: -60.401699 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 20948490 moves confirmed later: 24048469 all moves confirmed: 44996959 percent of confirmed moves: 5.624620 current total energy: -63.155593 recalc. total energy: -63.155593 out arg RESULTS//1/tRF023SimRNAweb-6f646547_01 Time of doing 8000000 iterations: 3219.927 seconds